For full transparency and reproducibility, this Rmd file shows all
the enrichment calculations performed and their results for
completeness. This can be found as a Supplemental File under Truong et
al. (in preparation).
Overview of Classes
Hitcall Matrix
# get hitcall data from sc/mc for DIO/IYD assays
long.mc5 <- mc5[!is.na(dsstox_substance_id) & aeid %in% h.deiod.aeids,
.(dsstox_substance_id, aenm, hitc)]
long.sc2 <- sc2[!is.na(dsstox_substance_id) & aeid %in% h.deiod.aeids,
.(dsstox_substance_id, aenm, hitc)]
# combine mc/sc data
long_all <- merge.data.table(long.sc2, long.mc5,
by = c("dsstox_substance_id", "aenm"),
all = T)
setnames(long_all, old = c("hitc.x", "hitc.y"),
new = c("sc.hitc", "mc.hitc"))
# if tested in both, take hitc from mc; otherwise, take hitc from sc
long_hitc_final <- long_all %>%
rowwise() %>%
mutate(hitc = ifelse(!is.na(mc.hitc), mc.hitc, sc.hitc))
# form a hitcall matrix of all 2007 tested chems
M.hitc <- long_hitc_final %>%
select(dsstox_substance_id, aenm, hitc) %>%
pivot_wider(names_from = aenm, values_from = hitc) %>%
as.data.frame()
M.hitc$chnm <- sc2$chnm[match(M.hitc$dsstox_substance_id, sc2$dsstox_substance_id)]
M.hitc <- M.hitc[, c("dsstox_substance_id", "chnm", h.deiod.aenm)]
row.names(M.hitc) <- M.hitc$dsstox_substance_id
M.hitc <- M.hitc[, -1]
Hitcall Distribution
# load updated classifications from Richard - 9/5/23
new.classified <- read_excel(file.path("./data", "chem_classifications.xlsx")) %>%
as.data.table()
# move subset of QACs from "Expert" to "ClassyFire" group
new.classified[class_type == "Expert" & chosen_class == "Quaternary ammonium salts", class_type := "ClassyFire"]
# subset down to DIO/IYD test chems
classified_dt <- new.classified[dtxsid %in% rownames(M.hitc)]
setnames(classified_dt, "dtxsid", "dsstox_substance_id")
# match chemical order with M.hitc for 1-1 correspondence
classified_dt <- classified_dt[match(rownames(M.hitc), classified_dt$dsstox_substance_id), ]
identical(rownames(M.hitc), classified_dt$dsstox_substance_id)
## [1] TRUE
counts <- classified_dt[, .N, keyby = .(class_type, chosen_class)][
order(-N), .SD, keyby = .(class_type)
]
setDT(long_hitc_final)
# add selectivity as a column to long_hitc_final for better interpretation of hits
mc.deiod <- mc5[aeid %in% h.deiod.aeids & !is.na(dsstox_substance_id), .(chnm, aenm, modl_acc, modl_ga),
by = .(aeid, dsstox_substance_id)]
mc.deiod[is.na(modl_acc), modl_acc := 5]
mc.deiod$cytomed <- cytotox$cytotox_median_log[match(mc.deiod$dsstox_substance_id, cytotox$dsstox_substance_id)]
# positive controls for DIO2/3/IYD are missing cytotox points
mc.deiod[is.na(cytomed)]
mc.deiod[is.na(cytomed), cytomed := 3]
mc.deiod[, selectivity := cytomed - pmin(modl_acc, 5)]
Impute cytotox median AC50 values for Xanthohumol and
3-Nitro-L-tyrosine to 3 (log10 uM).
long_hitc_final2 <- merge.data.table(long_hitc_final,
mc.deiod[, .(dsstox_substance_id, aenm, modl_acc, modl_ga, selectivity)],
by = c("dsstox_substance_id", "aenm"),
all.x = T)
# use selectivity as a stricter threshold for hitcall determination
long_hitc_final2[selectivity < 0.3, hitc := 0]
# merging hitcalls with class information
merged_dat <- merge.data.table(long_hitc_final,
classified_dt[, .(dsstox_substance_id, name, class_type, chosen_class)],
by = c("dsstox_substance_id"),
all.x = T)
for (i in 1:length(h.deiod.aenm)) {
merged_dat[aenm == h.deiod.aenm[i], assay := names(h.deiod.aenm)[i] ]
}
# total number of chems tested in each assay (before classification)
merged_dat[, Nchems := length(dsstox_substance_id), keyby = aenm]
setnames(merged_dat, "Nchems", "Ntested")
# How many were classified in each assay? should be ALL thx to Richard
merged_dat[!is.na(chosen_class), .( Nclassified = length(dsstox_substance_id) ),
keyby = aenm]
# distribution of pos/neg chems with classifications for each assay
hitc.dist <- merged_dat[, .( numChems = length(dsstox_substance_id) ),
keyby = .(aenm, Ntested, hitc)]
hitc.dist[, hitrate := numChems/Ntested, by = .(aenm, hitc)]
hitc.dist
100% classified with new classification scheme.
Class Composition by Assay
The top 25 classes (or groups of classes) for each chemical library
are shown here. Classes that made up less than 1% of the library for
that assay shown here were regrouped into a broader and related “Other
[classes from Classyfire|Drugs|Expert chemicals|Pesticides|PFAS
categories]” category.
# distribution of classes for test libraries
counts.by.aenm <- merged_dat[, .( .N ), keyby = .(aenm, class_type, chosen_class)]
# sorted by counts from highest to lowest, grouped by aenm
counts.by.aenm <- counts.by.aenm[order(-N), .SD, by = aenm]
# compute percentages per assay
counts.by.aenm[, total := sum(N), by = aenm]
counts.by.aenm[, fraction := N/total, by = .(aenm, chosen_class)]
# for classes with < 1% of chems, group them as 'Other (class_type)'
other_rows <- counts.by.aenm[fraction < 0.01,
.( chosen_class = paste("Other", class_type, sep = " "),
N = sum(N),
total = .SD[1, total], # denominator stays the same
fraction = sum(fraction)),
by = .(aenm, class_type)]
# relabel into broader categories
other_rows[chosen_class == "Other ClassyFire", chosen_class := "Other classes from ClassyFire"]
other_rows[chosen_class == "Other Pesticide", chosen_class := "Other Pesticides"]
other_rows[chosen_class == "Other Expert", chosen_class := "Other Expert chemicals"]
other_rows[chosen_class == "Other Drug", chosen_class := "Other Drugs"]
other_rows[chosen_class == "Other PFAS", chosen_class := "Other PFAS categories"]
other_rows[chosen_class == "Other Color", chosen_class := "Other colors"]
# append these rows and resort
counts.by.aenm <- rbindlist(list(counts.by.aenm, other_rows))
counts.by.aenm <- counts.by.aenm[order(-N), .SD, keyby = aenm]
# specify hole size for donut chart
hsize <- 3
counts.by.aenm[, x := hsize]
counts.by.aenm$aeid <- deiod.meta$aeid[match(counts.by.aenm$aenm, deiod.meta$aenm)]
# collect ggplot objects for ggpubr
plot_list <- list()
# form palette for top 25 classes from each ae
classes_to_plot <- counts.by.aenm[1:25, .SD, by = aenm][, unique(chosen_class)]
n.classes <- length(classes_to_plot)
class_pal <- c(brewer.pal(n = 12, name = "Set3"), qualitative_hcl(n.classes-12, palette = "set2"))
# to maintain consistent class-to-color map across subplots
counts.by.aenm$chosen_class <- as.factor(counts.by.aenm$chosen_class)
class_pal <- setNames(class_pal, classes_to_plot)
for(i in 1:4) {
plot_list[[ names(h.deiod.aeids)[i] ]] <- ggplot(counts.by.aenm[aeid == h.deiod.aeids[i]][1:25], aes(x = hsize, y = fraction, fill = chosen_class)) +
geom_col(color = 'black') +
geom_label_repel(aes(label = N),
size = 7,
position = position_stack(vjust = 0.5),
show.legend = FALSE,
force_pull = 10) +
scale_fill_manual(values = class_pal) +
xlim(c(0.2, hsize + 0.5)) +
coord_polar(theta = "y") +
theme_void() +
ggtitle(names(h.deiod.aeids)[i]) +
theme(
legend.title = element_text(size = 20),
legend.text = element_text(size = 20),
plot.title = element_text(size = 20)
)
}
plot_list[["DIO1"]] <- plot_list[["DIO1"]] + guides(fill = guide_legend(nrow = 9, ncol = 3))
# combine the plots into one figure
class.comp <- ggarrange(plot_list$DIO1, plot_list$IYD,
plot_list$DIO2, plot_list$DIO3,
ncol = 2, nrow = 2,
common.legend = TRUE,
legend = 'bottom')
class.comp

# ggsave(plot = class.comp,
# units = "in",
# dpi = 72,
# width = 20, height = 14,
# device = "jpg",
# filename = "./doc/comptox-thyroid-httk/figures/supp/DIO_IYD_chem_library_composition.jpg")
Class Enrichment
Run Fisher’s test for every assay x class
# form hitcall and class matrix
M.hitc2 <- M.hitc[, h.deiod.aenm] # take all assay columns
M.class <- as.data.frame.matrix(table(classified_dt$dsstox_substance_id,
classified_dt$chosen_class))
# check that rows are ordered the same
identical(rownames(M.hitc2), rownames(M.class))
## [1] TRUE
RunFisherTests <- function(M.hitc, M.ident, cf_level) {
dfList <- list()
num.aeids <- ncol(M.hitc)
# run tests only on classes of sufficient size (n >= 3)
cs = colSums(M.ident)
col.ind <- which(cs >= 3)
for(i in 1:num.aeids) {
dataft <- matrix(NA, ncol = 8, nrow = length(col.ind))
for(j in 1:length(col.ind)) {
# calculate entries of 2x2 table
a <- sum(M.ident[, col.ind[[j]] ] * M.hitc[, i], na.rm = T)
b <- sum(M.ident[, col.ind[[j]] ] * (1 - M.hitc[, i]), na.rm = T)
c <- sum( (1 - M.ident[, col.ind[[j]] ]) * M.hitc[, i], na.rm = T)
d <- sum( (1 - M.ident[, col.ind[[j]] ]) * (1 - M.hitc[, i]), na.rm = T)
tf <- data.frame("active" = c(a,c), "inactive" = c(b, d),
row.names = paste(c('in', 'not in'), cf_level))
fttf<- fisher.test(tf)
dataft[j,] <- c(fttf$p.value, fttf$estimate, fttf$conf.int, a, b, c, d)
}
# construct the dataframe for each assay
ft.outputs <- c("Pval","Odds_Ratio","Lower","Upper")
ft.cells <- paste0(c('Actives in ', 'Inactives in ', 'Actives not in ', 'Inactives not in '), cf_level)
colnames(dataft) <- c(ft.outputs, ft.cells)
dataft<-data.frame(dataft, check.names = FALSE)
dataft$padj<-p.adjust(dataft$Pval, method="fdr")
dataft[, cf_level] <- names(col.ind)
dataft <- dataft[, c(1:4,9,10,5:8)]
dfList[[i]] <- dataft
}
# reorder rows by most significant results with OR
dfList = lapply(dfList, function(x) arrange(x, padj, desc(Odds_Ratio)))
return(dfList)
}
res <- RunFisherTests(M.hitc2, M.class, 'group')
DIO1
For DIO1
| 0.0000231 |
42.7111064 |
5.1495406 |
1950.4429047 |
0.0033800 |
Estrogen flavonoid |
6 |
1 |
240 |
1715 |
| 0.0000386 |
16.6762417 |
3.7765575 |
100.7212331 |
0.0033800 |
Quaternary ammonium salts |
7 |
3 |
239 |
1713 |
| 0.0000826 |
21.3614515 |
3.7924053 |
216.9455955 |
0.0048163 |
Herbicide Chloroacetamide Very Long-Chain Fatty Acid
Synthesis inhibitor |
6 |
2 |
240 |
1714 |
| 0.0004964 |
10.6736721 |
2.5112253 |
51.8308497 |
0.0217192 |
Estrogen nonsteroidal |
6 |
4 |
240 |
1712 |
| 0.0010899 |
28.2448681 |
2.7815095 |
1384.8677637 |
0.0317886 |
Antibiotic polyketide |
4 |
1 |
242 |
1715 |
| 0.0010899 |
28.2448681 |
2.7815095 |
1384.8677637 |
0.0317886 |
Insecticide Arylalkyl organothiophosphate AChE
Inhibitor |
4 |
1 |
242 |
1715 |
| 0.0019501 |
Inf |
2.8965972 |
Inf |
0.0426586 |
Aryl chlorides |
3 |
0 |
243 |
1716 |
| 0.0019501 |
Inf |
2.8965972 |
Inf |
0.0426586 |
Fungicide Phthalimide Multi-site activity |
3 |
0 |
243 |
1716 |
| 0.0072497 |
5.9037294 |
1.4138688 |
23.4145767 |
0.1153357 |
Bisphenol |
5 |
6 |
241 |
1710 |
| 0.0068402 |
4.7357105 |
1.3742904 |
15.0520307 |
0.1153357 |
Insecticide Aryl organothiophosphate AChE
Inhibitor |
6 |
9 |
240 |
1707 |
| 0.0070574 |
0.0000000 |
0.0000000 |
0.6466012 |
0.1153357 |
Carbonyl compounds |
0 |
41 |
246 |
1675 |
| 0.0260963 |
0.0000000 |
0.0000000 |
0.9043474 |
0.3805717 |
Alcohols and polyols |
0 |
30 |
246 |
1686 |
| 0.0430942 |
14.0219320 |
0.7274453 |
824.9556901 |
0.3969199 |
Anilides |
2 |
1 |
244 |
1715 |
| 0.0430942 |
14.0219320 |
0.7274453 |
824.9556901 |
0.3969199 |
Lineolic acids and derivatives |
2 |
1 |
244 |
1715 |
| 0.0430942 |
14.0219320 |
0.7274453 |
824.9556901 |
0.3969199 |
Organometallic Hg |
2 |
1 |
244 |
1715 |
| 0.0430942 |
14.0219320 |
0.7274453 |
824.9556901 |
0.3969199 |
Retinoid |
2 |
1 |
244 |
1715 |
| 0.0430942 |
14.0219320 |
0.7274453 |
824.9556901 |
0.3969199 |
Thyroid hormone |
2 |
1 |
244 |
1715 |
| 0.0430942 |
14.0219320 |
0.7274453 |
824.9556901 |
0.3969199 |
Tryptase inhibitor |
2 |
1 |
244 |
1715 |
| 0.0389029 |
4.0313648 |
0.8588912 |
15.9935326 |
0.3969199 |
Sulfuric acid esters |
4 |
7 |
242 |
1709 |
| 0.0463707 |
5.2765205 |
0.7683196 |
31.4089393 |
0.4057435 |
PFAA precursors |
3 |
4 |
243 |
1712 |
| 0.0527664 |
3.5251843 |
0.7709891 |
13.2794249 |
0.4397199 |
1-hydroxy-2-unsubstituted benzenoids |
4 |
8 |
242 |
1708 |
| 0.0574597 |
2.2723631 |
0.8755678 |
5.2720346 |
0.4570660 |
PFAAs |
8 |
25 |
238 |
1691 |
| 0.0791136 |
7.0123087 |
0.5061477 |
97.1838883 |
0.5768699 |
HMGCoA inhibitor |
2 |
2 |
244 |
1714 |
| 0.0791136 |
7.0123087 |
0.5061477 |
97.1838883 |
0.5768699 |
PPARg agonist |
2 |
2 |
244 |
1714 |
| 0.0978861 |
0.0000000 |
0.0000000 |
1.3339212 |
0.6852027 |
Fungicide Triazole Sterol Biosynthesis in
Membranes |
0 |
21 |
246 |
1695 |
| 0.1051428 |
1.6649982 |
0.8452681 |
3.0747380 |
0.7076916 |
Other aliphatics |
14 |
60 |
232 |
1656 |
| 0.1211546 |
4.6745339 |
0.3886038 |
40.9669562 |
0.7562077 |
Antiviral |
2 |
3 |
244 |
1713 |
| 0.1198537 |
3.0116558 |
0.4992440 |
13.3048425 |
0.7562077 |
Polymer unclassified |
3 |
7 |
243 |
1709 |
| 0.1253144 |
1.9546020 |
0.7629369 |
4.4473285 |
0.7562077 |
Unclassed |
8 |
29 |
238 |
1687 |
| 0.1671538 |
3.5045293 |
0.3154710 |
24.6013135 |
0.8807429 |
Benzothiazoles |
2 |
4 |
244 |
1712 |
| 0.1671538 |
3.5045293 |
0.3154710 |
24.6013135 |
0.8807429 |
COX inhibitor |
2 |
4 |
244 |
1712 |
| 0.1656632 |
0.2461696 |
0.0059969 |
1.5031031 |
0.8807429 |
Carboxylic acid derivatives |
1 |
28 |
245 |
1688 |
| 0.1711158 |
0.2219552 |
0.0054252 |
1.3446220 |
0.8807429 |
Monoterpenoids |
1 |
31 |
245 |
1685 |
| 0.1531528 |
0.0000000 |
0.0000000 |
1.5824389 |
0.8807429 |
Organosilicon compounds |
0 |
18 |
246 |
1698 |
| 0.3311025 |
3.4943266 |
0.0590515 |
67.4562505 |
1.0000000 |
Benzenediols |
1 |
2 |
245 |
1714 |
| 0.3311025 |
3.4943266 |
0.0590515 |
67.4562505 |
1.0000000 |
Benzenesulfonyl compounds |
1 |
2 |
245 |
1714 |
| 0.3311025 |
3.4943266 |
0.0590515 |
67.4562505 |
1.0000000 |
Fungicide Anilinopyrimidine Amino Acid and Protein
Synthesis |
1 |
2 |
245 |
1714 |
| 0.3311025 |
3.4943266 |
0.0590515 |
67.4562505 |
1.0000000 |
Fungicide Imidazole Sterol Biosynthesis in
Membranes |
1 |
2 |
245 |
1714 |
| 0.3311025 |
3.4943266 |
0.0590515 |
67.4562505 |
1.0000000 |
Fungicide Thiocarbamate Multi-site activity |
1 |
2 |
245 |
1714 |
| 0.3311025 |
3.4943266 |
0.0590515 |
67.4562505 |
1.0000000 |
Herbicide Triazolopyrimidine Acetolactate synthase
inhibitor |
1 |
2 |
245 |
1714 |
| 0.3311025 |
3.4943266 |
0.0590515 |
67.4562505 |
1.0000000 |
Phenanthrenes and derivatives |
1 |
2 |
245 |
1714 |
| 0.3311025 |
3.4943266 |
0.0590515 |
67.4562505 |
1.0000000 |
Vinyl chlorides |
1 |
2 |
245 |
1714 |
| 0.2154671 |
2.8028199 |
0.2655255 |
17.2318761 |
1.0000000 |
Antifungal |
2 |
5 |
244 |
1711 |
| 0.2154671 |
2.8028199 |
0.2655255 |
17.2318761 |
1.0000000 |
Azobenzenes |
2 |
5 |
244 |
1711 |
| 0.4150988 |
2.3292572 |
0.0442163 |
29.1400687 |
1.0000000 |
Adrenergic beta agonist |
1 |
3 |
245 |
1713 |
| 0.4150988 |
2.3292572 |
0.0442163 |
29.1400687 |
1.0000000 |
Androgen nonsteroidal antagonist |
1 |
3 |
245 |
1713 |
| 0.4150988 |
2.3292572 |
0.0442163 |
29.1400687 |
1.0000000 |
Benzofuranones |
1 |
3 |
245 |
1713 |
| 0.4150988 |
2.3292572 |
0.0442163 |
29.1400687 |
1.0000000 |
Biphenyls and derivatives |
1 |
3 |
245 |
1713 |
| 0.4150988 |
2.3292572 |
0.0442163 |
29.1400687 |
1.0000000 |
FASA based PFAA precursors |
1 |
3 |
245 |
1713 |
| 0.4150988 |
2.3292572 |
0.0442163 |
29.1400687 |
1.0000000 |
Glyceryl |
1 |
3 |
245 |
1713 |
| 0.4150988 |
2.3292572 |
0.0442163 |
29.1400687 |
1.0000000 |
Halopyridines |
1 |
3 |
245 |
1713 |
| 0.4150988 |
2.3292572 |
0.0442163 |
29.1400687 |
1.0000000 |
Herbicide N-Phenylimide Protoporphyrinogen Oxidase
inhibitor |
1 |
3 |
245 |
1713 |
| 0.4150988 |
2.3292572 |
0.0442163 |
29.1400687 |
1.0000000 |
Phenylmethylamines |
1 |
3 |
245 |
1713 |
| 0.4150988 |
2.3292572 |
0.0442163 |
29.1400687 |
1.0000000 |
Serotonin receptor antagonist |
1 |
3 |
245 |
1713 |
| 0.4150988 |
2.3292572 |
0.0442163 |
29.1400687 |
1.0000000 |
Side-chain aromatics |
1 |
3 |
245 |
1713 |
| 0.4150988 |
2.3292572 |
0.0442163 |
29.1400687 |
1.0000000 |
Triazoles |
1 |
3 |
245 |
1713 |
| 0.3033204 |
1.7555792 |
0.4236236 |
5.5029800 |
1.0000000 |
Fatty acids and conjugates |
4 |
16 |
242 |
1700 |
| 0.4885849 |
1.7463273 |
0.0353301 |
17.7357118 |
1.0000000 |
Pyrrolidones |
1 |
4 |
245 |
1712 |
| 0.2927271 |
1.5634650 |
0.5223738 |
3.9186390 |
1.0000000 |
Phenylpropanes |
6 |
27 |
240 |
1689 |
| 0.5528711 |
1.3964615 |
0.0294122 |
12.5543164 |
1.0000000 |
Androgen |
1 |
5 |
245 |
1711 |
| 0.5528711 |
1.3964615 |
0.0294122 |
12.5543164 |
1.0000000 |
Antifungal paraben |
1 |
5 |
245 |
1711 |
| 0.5528711 |
1.3964615 |
0.0294122 |
12.5543164 |
1.0000000 |
Cumenes |
1 |
5 |
245 |
1711 |
| 0.5528711 |
1.3964615 |
0.0294122 |
12.5543164 |
1.0000000 |
Diphenylethers |
1 |
5 |
245 |
1711 |
| 0.5528711 |
1.3964615 |
0.0294122 |
12.5543164 |
1.0000000 |
Insecticide Organophosphate AChE Inhibitor |
1 |
5 |
245 |
1711 |
| 0.5528711 |
1.3964615 |
0.0294122 |
12.5543164 |
1.0000000 |
Isoindolines |
1 |
5 |
245 |
1711 |
| 0.5528711 |
1.3964615 |
0.0294122 |
12.5543164 |
1.0000000 |
Naphthols and derivatives |
1 |
5 |
245 |
1711 |
| 0.6729907 |
1.2703218 |
0.1360581 |
5.8721892 |
1.0000000 |
Insecticide Carbamate AChE Inhibitor |
2 |
11 |
244 |
1705 |
| 0.6921051 |
1.1638247 |
0.1257564 |
5.2750657 |
1.0000000 |
Amino acids, peptides, and analogues |
2 |
12 |
244 |
1704 |
| 1.0000000 |
1.1631568 |
0.0251881 |
9.6495391 |
1.0000000 |
Benzophenones |
1 |
6 |
245 |
1710 |
| 1.0000000 |
1.1631568 |
0.0251881 |
9.6495391 |
1.0000000 |
Insecticide Organochlorine Sodium channel
modulator |
1 |
6 |
245 |
1710 |
| 1.0000000 |
0.9965032 |
0.0220218 |
7.8100757 |
1.0000000 |
Benzenesulfonic acids and derivatives |
1 |
7 |
245 |
1709 |
| 1.0000000 |
0.9965032 |
0.0220218 |
7.8100757 |
1.0000000 |
Herbicide Dinitroaniline Microtubule assembly
inhibitor |
1 |
7 |
245 |
1709 |
| 1.0000000 |
0.9964889 |
0.1092701 |
4.3796481 |
1.0000000 |
Insecticide Pyrethroid Sodium channel modulator |
2 |
14 |
244 |
1702 |
| 1.0000000 |
0.9295322 |
0.1025357 |
4.0358158 |
1.0000000 |
Nitrobenzenes |
2 |
15 |
244 |
1701 |
| 1.0000000 |
0.8714592 |
0.0195600 |
6.5474555 |
1.0000000 |
Halophenols |
1 |
8 |
245 |
1708 |
| 1.0000000 |
0.8714592 |
0.0195600 |
6.5474555 |
1.0000000 |
Herbicide Aryloxyphenoxypropionic Acetyl CoA
carboxylase inhibitor |
1 |
8 |
245 |
1708 |
| 1.0000000 |
0.8714592 |
0.0195600 |
6.5474555 |
1.0000000 |
Insecticide Chlorinated cyclodiene GABA-gated chloride
channel blocker |
1 |
8 |
245 |
1708 |
| 0.8112857 |
0.7501553 |
0.1925318 |
2.1152422 |
1.0000000 |
Benzoic acids and derivatives |
4 |
37 |
242 |
1679 |
| 1.0000000 |
0.6964391 |
0.0159808 |
4.9334381 |
1.0000000 |
Cresols |
1 |
10 |
245 |
1706 |
| 1.0000000 |
0.6964391 |
0.0159808 |
4.9334381 |
1.0000000 |
Insecticide Aliphatic organothiophosphate AChE
Inhibitor |
1 |
10 |
245 |
1706 |
| 0.7923622 |
0.6711660 |
0.1303103 |
2.1769729 |
1.0000000 |
Fatty acid esters |
3 |
31 |
243 |
1685 |
| 0.7606135 |
0.6034797 |
0.0685457 |
2.4677036 |
1.0000000 |
Pharmaceutical unknown MOA |
2 |
23 |
244 |
1693 |
| 1.0000000 |
0.5348297 |
0.0125344 |
3.5905461 |
1.0000000 |
Phosphate esters |
1 |
13 |
245 |
1703 |
| 0.7095704 |
0.4963472 |
0.0116914 |
3.2899279 |
1.0000000 |
Dicarboxylic acids and derivatives |
1 |
14 |
245 |
1702 |
| 0.5743186 |
0.4942833 |
0.0567131 |
1.9810519 |
1.0000000 |
Amines |
2 |
28 |
244 |
1688 |
| 0.4982029 |
0.3851650 |
0.0092075 |
2.4611797 |
1.0000000 |
Halobenzenes |
1 |
18 |
245 |
1698 |
| 0.4994651 |
0.3646829 |
0.0087418 |
2.3146946 |
1.0000000 |
Toluenes |
1 |
19 |
245 |
1697 |
| 0.3472809 |
0.3144065 |
0.0075880 |
1.9629541 |
1.0000000 |
Fluorotelomer PFAA precursors |
1 |
22 |
245 |
1694 |
| 0.3472809 |
0.3144065 |
0.0075880 |
1.9629541 |
1.0000000 |
Phthalate |
1 |
22 |
245 |
1694 |
| 0.3497980 |
0.3005618 |
0.0072675 |
1.8680690 |
1.0000000 |
Fatty alcohols |
1 |
23 |
245 |
1693 |
| 0.3550796 |
0.2878706 |
0.0069727 |
1.7817217 |
1.0000000 |
Benzene and substituted derivatives |
1 |
24 |
245 |
1692 |
| 0.3550796 |
0.2878706 |
0.0069727 |
1.7817217 |
1.0000000 |
Ethers |
1 |
24 |
245 |
1692 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
1,3,5-triazines |
0 |
4 |
246 |
1712 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Alkaloid |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
Alkanes |
0 |
4 |
246 |
1712 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Alkyl chlorides |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
5.9389670 |
1.0000000 |
Alpha-halocarboxylic acids and derivatives |
0 |
6 |
246 |
1710 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Androgen antagonist |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Anesthetic |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
5.9389670 |
1.0000000 |
Anisoles |
0 |
6 |
246 |
1710 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Anthracenes |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Anthraquinones |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
Antibiotic |
0 |
4 |
246 |
1712 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
Aromatase inhibitor |
0 |
4 |
246 |
1712 |
| 0.6063620 |
0.0000000 |
0.0000000 |
4.8505601 |
1.0000000 |
Aromatic oil |
0 |
7 |
246 |
1709 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Benzoic acid |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
Benzyloxycarbonyls |
0 |
4 |
246 |
1712 |
| 0.6063620 |
0.0000000 |
0.0000000 |
4.8505601 |
1.0000000 |
Cannabinoid receptor antagonist |
0 |
7 |
246 |
1709 |
| 1.0000000 |
0.0000000 |
0.0000000 |
5.9389670 |
1.0000000 |
Carbohydrates and carbohydrate conjugates |
0 |
6 |
246 |
1710 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Chlorohydrins |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Cinnamaldehydes |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
Cinnamic acids and derivatives |
0 |
4 |
246 |
1712 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
Corticosteroid |
0 |
4 |
246 |
1712 |
| 0.6063620 |
0.0000000 |
0.0000000 |
4.8505601 |
1.0000000 |
Coumarin |
0 |
7 |
246 |
1709 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Depsides and depsidones |
0 |
3 |
246 |
1713 |
| 0.3910531 |
0.0000000 |
0.0000000 |
2.2885318 |
1.0000000 |
Diphenylmethanes |
0 |
13 |
246 |
1703 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
DNA synthesis inhibitor |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
37.1917505 |
1.0000000 |
Dopamine receptor agonist |
0 |
2 |
246 |
1714 |
| 0.6063620 |
0.0000000 |
0.0000000 |
4.8505601 |
1.0000000 |
Estrogen |
0 |
7 |
246 |
1709 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Fatty alcohol esters |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Fibrate |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Fungicide Benzimidazole Cytoskeleton and motor protein
inhibitor |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Fungicide Dicarboximide Signal Transduction |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Fungicide Phenylbenzamide Respiration |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Fungicide Polychloroaromatic Lipid Synthesis or
Transport / Membrane Integrity or Function |
0 |
3 |
246 |
1713 |
| 0.6065058 |
0.0000000 |
0.0000000 |
4.0945622 |
1.0000000 |
Gamma butyrolactones |
0 |
8 |
246 |
1708 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Glycogen phosphorylase inhibitor |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Herbicide Cyclohexanedione oxime Acetyl CoA carboxylase
inhibitor |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.6317715 |
1.0000000 |
Herbicide Diphenyl ether Protoporphyrinogen Oxidase
inhibitor |
0 |
5 |
246 |
1711 |
| 1.0000000 |
0.0000000 |
0.0000000 |
5.9389670 |
1.0000000 |
Herbicide Imidazolinone Acetolactate synthase
inhibitor |
0 |
6 |
246 |
1710 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
Herbicide Phenoxyacetic Auxin mimic |
0 |
4 |
246 |
1712 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.6317715 |
1.0000000 |
Herbicide Phenylurea Inhbition of photosynthesis at
PSll |
0 |
5 |
246 |
1711 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
Herbicide Pyridyloxycarboxylic acid Auxin mimic |
0 |
4 |
246 |
1712 |
| 0.6065058 |
0.0000000 |
0.0000000 |
4.0945622 |
1.0000000 |
Herbicide Thiocarbamate Very Long-Chain Fatty Acid
Synthesis inhibitor |
0 |
8 |
246 |
1708 |
| 0.6065058 |
0.0000000 |
0.0000000 |
4.0945622 |
1.0000000 |
Herbicide Triazine Inhbition of photosynthesis at
PSll |
0 |
8 |
246 |
1708 |
| 0.3820874 |
0.0000000 |
0.0000000 |
2.5113465 |
1.0000000 |
Imidazolidines |
0 |
12 |
246 |
1704 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Insecticide Benzoylurea Chitin biosynthesis
inhibitor |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Insecticide Diacylhydrazine Ecdysone receptor
agonist |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
Insecticide Nitroguanidine NACHR Competative
Modulator |
0 |
4 |
246 |
1712 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.6317715 |
1.0000000 |
Insecticide Phosphoramidate AChE Inhibitor |
0 |
5 |
246 |
1711 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
Kinase inhibitor |
0 |
4 |
246 |
1712 |
| 1.0000000 |
0.0000000 |
0.0000000 |
37.1917505 |
1.0000000 |
Methoxybenzenes |
0 |
2 |
246 |
1714 |
| 1.0000000 |
0.0000000 |
0.0000000 |
5.9389670 |
1.0000000 |
Methoxyphenols |
0 |
6 |
246 |
1710 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.6317715 |
1.0000000 |
Morpholines |
0 |
5 |
246 |
1711 |
| 0.6237717 |
0.0000000 |
0.0000000 |
3.1155696 |
1.0000000 |
Naphthalene sulfonic acids and derivatives |
0 |
10 |
246 |
1706 |
| 0.3910531 |
0.0000000 |
0.0000000 |
2.2885318 |
1.0000000 |
Naphthalenes |
0 |
13 |
246 |
1703 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
Neurokinin receptor antagonist |
0 |
4 |
246 |
1712 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Nitrophenols |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Organic carbonic acids and derivatives |
0 |
3 |
246 |
1713 |
| 0.6065058 |
0.0000000 |
0.0000000 |
4.0945622 |
1.0000000 |
Organic cyanides |
0 |
8 |
246 |
1708 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
Organic metalloid salts |
0 |
4 |
246 |
1712 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Organic nitro compounds |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
Organic nitroso compounds |
0 |
4 |
246 |
1712 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Organobromides |
0 |
3 |
246 |
1713 |
| 0.6065058 |
0.0000000 |
0.0000000 |
4.0945622 |
1.0000000 |
Organometallic Sn |
0 |
8 |
246 |
1708 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
Organonitrogen compounds |
0 |
4 |
246 |
1712 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Organosulfonic acids and derivatives |
0 |
3 |
246 |
1713 |
| 0.6063620 |
0.0000000 |
0.0000000 |
4.8505601 |
1.0000000 |
Phenol ethers |
0 |
7 |
246 |
1709 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Phenoxy compounds |
0 |
3 |
246 |
1713 |
| 0.6063620 |
0.0000000 |
0.0000000 |
4.8505601 |
1.0000000 |
Phenoxyacetic acid derivatives |
0 |
7 |
246 |
1709 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Phenylhydrazines |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.6317715 |
1.0000000 |
Phosphodiesterase inhibitor |
0 |
5 |
246 |
1711 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Phosphonic acid diesters |
0 |
3 |
246 |
1713 |
| 0.6063620 |
0.0000000 |
0.0000000 |
4.8505601 |
1.0000000 |
Progestogen |
0 |
7 |
246 |
1709 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
Pyranones and derivatives |
0 |
4 |
246 |
1712 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
Pyrazoles |
0 |
4 |
246 |
1712 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
Pyridinecarboxylic acids and derivatives |
0 |
4 |
246 |
1712 |
| 0.6065058 |
0.0000000 |
0.0000000 |
4.0945622 |
1.0000000 |
Sesquiterpenoids |
0 |
8 |
246 |
1708 |
| 1.0000000 |
0.0000000 |
0.0000000 |
5.9389670 |
1.0000000 |
Silicon PFASs |
0 |
6 |
246 |
1710 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Sodium channel inhibitor |
0 |
3 |
246 |
1713 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
Tetracarboxylic acids and derivatives |
0 |
4 |
246 |
1712 |
| 1.0000000 |
0.0000000 |
0.0000000 |
10.5932345 |
1.0000000 |
Thioureas |
0 |
4 |
246 |
1712 |
| 1.0000000 |
0.0000000 |
0.0000000 |
5.9389670 |
1.0000000 |
Triazinones |
0 |
6 |
246 |
1710 |
| 0.6063620 |
0.0000000 |
0.0000000 |
4.8505601 |
1.0000000 |
Vitamin B |
0 |
7 |
246 |
1709 |
| 1.0000000 |
0.0000000 |
0.0000000 |
16.9121965 |
1.0000000 |
Xylenes |
0 |
3 |
246 |
1713 |
DIO2
For DIO2
| 0.0000237 |
35.5383595 |
4.5380638 |
1591.5876342 |
0.0020731 |
Herbicide Chloroacetamide Very Long-Chain Fatty Acid
Synthesis inhibitor |
7 |
1 |
321 |
1633 |
| 0.0000187 |
20.3484965 |
4.0356747 |
197.1556111 |
0.0020731 |
Estrogen nonsteroidal |
8 |
2 |
320 |
1632 |
| 0.0002609 |
11.8319707 |
2.6840144 |
71.2785633 |
0.0152194 |
Quaternary ammonium salts |
7 |
3 |
321 |
1631 |
| 0.0006151 |
8.8705109 |
2.2398629 |
41.5664715 |
0.0269114 |
Bisphenol |
7 |
4 |
321 |
1630 |
| 0.0046367 |
Inf |
2.0658544 |
Inf |
0.0901575 |
Cinnamaldehydes |
3 |
0 |
325 |
1634 |
| 0.0046367 |
Inf |
2.0658544 |
Inf |
0.0901575 |
Fungicide Phthalimide Multi-site activity |
3 |
0 |
325 |
1634 |
| 0.0046367 |
Inf |
2.0658544 |
Inf |
0.0901575 |
Fungicide Thiocarbamate Multi-site activity |
3 |
0 |
325 |
1634 |
| 0.0046367 |
Inf |
2.0658544 |
Inf |
0.0901575 |
Retinoid |
3 |
0 |
325 |
1634 |
| 0.0045821 |
8.4013791 |
1.6254644 |
54.3339076 |
0.0901575 |
Organometallic Sn |
5 |
3 |
323 |
1631 |
| 0.0058732 |
0.0000000 |
0.0000000 |
0.6442248 |
0.1027815 |
Alcohols and polyols |
0 |
30 |
328 |
1604 |
| 0.0145901 |
0.0000000 |
0.0000000 |
0.7851724 |
0.2321157 |
Ethers |
0 |
25 |
328 |
1609 |
| 0.0166094 |
2.5411843 |
1.1009965 |
5.5324058 |
0.2422209 |
PFAAs |
11 |
22 |
317 |
1612 |
| 0.0244546 |
4.1957891 |
1.0065655 |
16.6110128 |
0.3291963 |
Sulfuric acid esters |
5 |
6 |
323 |
1628 |
| 0.0355920 |
7.5200279 |
0.8579640 |
90.4924956 |
0.4449004 |
Antibiotic polyketide |
3 |
2 |
325 |
1632 |
| 0.0743575 |
10.0013972 |
0.5191722 |
589.0165789 |
0.5421898 |
Aryl chlorides |
2 |
1 |
326 |
1633 |
| 0.0743575 |
10.0013972 |
0.5191722 |
589.0165789 |
0.5421898 |
Fungicide Imidazole Sterol Biosynthesis in
Membranes |
2 |
1 |
326 |
1633 |
| 0.0743575 |
10.0013972 |
0.5191722 |
589.0165789 |
0.5421898 |
Lineolic acids and derivatives |
2 |
1 |
326 |
1633 |
| 0.0743575 |
10.0013972 |
0.5191722 |
589.0165789 |
0.5421898 |
Organometallic Hg |
2 |
1 |
326 |
1633 |
| 0.0743575 |
10.0013972 |
0.5191722 |
589.0165789 |
0.5421898 |
Tryptase inhibitor |
2 |
1 |
326 |
1633 |
| 0.0624905 |
5.0124666 |
0.6683670 |
37.5891629 |
0.5421898 |
Insecticide Organophosphate AChE Inhibitor |
3 |
3 |
325 |
1631 |
| 0.0546515 |
1.7646789 |
0.9746905 |
3.0705207 |
0.5421898 |
Other aliphatics |
19 |
55 |
309 |
1579 |
| 0.0737918 |
0.1754905 |
0.0042803 |
1.0693795 |
0.5421898 |
Carboxylic acid derivatives |
1 |
28 |
327 |
1606 |
| 0.0474688 |
0.1693344 |
0.0041352 |
1.0289678 |
0.5421898 |
Amines |
1 |
29 |
327 |
1605 |
| 0.0570147 |
0.0000000 |
0.0000000 |
1.1277798 |
0.5421898 |
Organosilicon compounds |
0 |
18 |
328 |
1616 |
| 0.1324759 |
5.0001685 |
0.3612311 |
69.3203126 |
0.5944431 |
Adrenergic beta agonist |
2 |
2 |
326 |
1632 |
| 0.1324759 |
5.0001685 |
0.3612311 |
69.3203126 |
0.5944431 |
Benzofuranones |
2 |
2 |
326 |
1632 |
| 0.1324759 |
5.0001685 |
0.3612311 |
69.3203126 |
0.5944431 |
Biphenyls and derivatives |
2 |
2 |
326 |
1632 |
| 0.1324759 |
5.0001685 |
0.3612311 |
69.3203126 |
0.5944431 |
Cinnamic acids and derivatives |
2 |
2 |
326 |
1632 |
| 0.1324759 |
5.0001685 |
0.3612311 |
69.3203126 |
0.5944431 |
Glyceryl |
2 |
2 |
326 |
1632 |
| 0.1324759 |
5.0001685 |
0.3612311 |
69.3203126 |
0.5944431 |
Halopyridines |
2 |
2 |
326 |
1632 |
| 0.1324759 |
5.0001685 |
0.3612311 |
69.3203126 |
0.5944431 |
HMGCoA inhibitor |
2 |
2 |
326 |
1632 |
| 0.1324759 |
5.0001685 |
0.3612311 |
69.3203126 |
0.5944431 |
Kinase inhibitor |
2 |
2 |
326 |
1632 |
| 0.1324759 |
5.0001685 |
0.3612311 |
69.3203126 |
0.5944431 |
Neurokinin receptor antagonist |
2 |
2 |
326 |
1632 |
| 0.1324759 |
5.0001685 |
0.3612311 |
69.3203126 |
0.5944431 |
PPARg agonist |
2 |
2 |
326 |
1632 |
| 0.1324759 |
5.0001685 |
0.3612311 |
69.3203126 |
0.5944431 |
Serotonin receptor antagonist |
2 |
2 |
326 |
1632 |
| 0.0961341 |
3.7579305 |
0.5479218 |
22.3250931 |
0.5944431 |
Azobenzenes |
3 |
4 |
325 |
1630 |
| 0.1256308 |
2.5077119 |
0.5492858 |
9.4272436 |
0.5944431 |
1-hydroxy-2-unsubstituted benzenoids |
4 |
8 |
324 |
1626 |
| 0.1272028 |
2.1551243 |
0.6735971 |
6.0246234 |
0.5944431 |
Fatty acids and conjugates |
6 |
14 |
322 |
1620 |
| 0.1150900 |
1.8708692 |
0.7997926 |
4.0368078 |
0.5944431 |
Unclassed |
10 |
27 |
318 |
1607 |
| 0.1363603 |
0.3878256 |
0.0761295 |
1.2339593 |
0.5965764 |
Carbonyl compounds |
3 |
38 |
325 |
1596 |
| 0.1571039 |
0.2241779 |
0.0054166 |
1.3969231 |
0.6705652 |
Phthalate |
1 |
22 |
327 |
1612 |
| 0.1665823 |
2.2827619 |
0.6175169 |
7.1850906 |
0.6940931 |
Insecticide Pyrethroid Sodium channel modulator |
5 |
11 |
323 |
1623 |
| 0.1970651 |
3.3325275 |
0.2773229 |
29.2144241 |
0.8020093 |
Insecticide Arylalkyl organothiophosphate AChE
Inhibitor |
2 |
3 |
326 |
1631 |
| 0.2258422 |
2.1444670 |
0.3559891 |
9.4564320 |
0.8946589 |
Polymer unclassified |
3 |
7 |
325 |
1627 |
| 0.2300552 |
0.2746652 |
0.0065732 |
1.7518296 |
0.8946589 |
Halobenzenes |
1 |
18 |
327 |
1616 |
| 0.2362145 |
0.0000000 |
0.0000000 |
1.7902528 |
0.8986423 |
Imidazolidines |
0 |
12 |
328 |
1622 |
| 0.2643525 |
2.4984709 |
0.2251265 |
17.5144369 |
0.9441160 |
Antifungal paraben |
2 |
4 |
326 |
1630 |
| 0.2643525 |
2.4984709 |
0.2251265 |
17.5144369 |
0.9441160 |
Naphthols and derivatives |
2 |
4 |
326 |
1630 |
| 0.2553962 |
1.7717604 |
0.5675161 |
4.7552743 |
0.9441160 |
Fluorotelomer PFAA precursors |
6 |
17 |
322 |
1617 |
| 0.2711131 |
2.0041341 |
0.4559759 |
7.0022720 |
0.9488959 |
Amino acids, peptides, and analogues |
4 |
10 |
324 |
1624 |
| 0.2962998 |
1.8208781 |
0.4202392 |
6.1937736 |
0.9971629 |
Insecticide Aryl organothiophosphate AChE
Inhibitor |
4 |
11 |
324 |
1623 |
| 0.2921177 |
0.5330098 |
0.1370522 |
1.4986981 |
0.9971629 |
Benzoic acids and derivatives |
4 |
37 |
324 |
1597 |
| 0.4225349 |
2.4938888 |
0.0421695 |
48.0257439 |
1.0000000 |
Anilides |
1 |
2 |
327 |
1632 |
| 0.4225349 |
2.4938888 |
0.0421695 |
48.0257439 |
1.0000000 |
Anthracenes |
1 |
2 |
327 |
1632 |
| 0.4225349 |
2.4938888 |
0.0421695 |
48.0257439 |
1.0000000 |
Benzenesulfonyl compounds |
1 |
2 |
327 |
1632 |
| 0.4225349 |
2.4938888 |
0.0421695 |
48.0257439 |
1.0000000 |
Depsides and depsidones |
1 |
2 |
327 |
1632 |
| 0.4225349 |
2.4938888 |
0.0421695 |
48.0257439 |
1.0000000 |
Fungicide Anilinopyrimidine Amino Acid and Protein
Synthesis |
1 |
2 |
327 |
1632 |
| 0.4225349 |
2.4938888 |
0.0421695 |
48.0257439 |
1.0000000 |
Phenanthrenes and derivatives |
1 |
2 |
327 |
1632 |
| 0.4225349 |
2.4938888 |
0.0421695 |
48.0257439 |
1.0000000 |
Vinyl chlorides |
1 |
2 |
327 |
1632 |
| 0.3316398 |
1.9979807 |
0.1894720 |
12.2686000 |
1.0000000 |
Antifungal |
2 |
5 |
326 |
1629 |
| 0.6278200 |
1.6641098 |
0.1635553 |
9.3596311 |
1.0000000 |
Herbicide Dinitroaniline Microtubule assembly
inhibitor |
2 |
6 |
326 |
1628 |
| 0.6278200 |
1.6641098 |
0.1635553 |
9.3596311 |
1.0000000 |
Sesquiterpenoids |
2 |
6 |
326 |
1628 |
| 0.5192213 |
1.6620789 |
0.0315745 |
20.7722908 |
1.0000000 |
Antibiotic |
1 |
3 |
327 |
1631 |
| 0.5192213 |
1.6620789 |
0.0315745 |
20.7722908 |
1.0000000 |
FASA based PFAA precursors |
1 |
3 |
327 |
1631 |
| 0.5192213 |
1.6620789 |
0.0315745 |
20.7722908 |
1.0000000 |
Herbicide N-Phenylimide Protoporphyrinogen Oxidase
inhibitor |
1 |
3 |
327 |
1631 |
| 0.5192213 |
1.6620789 |
0.0315745 |
20.7722908 |
1.0000000 |
Phenylmethylamines |
1 |
3 |
327 |
1631 |
| 0.5192213 |
1.6620789 |
0.0315745 |
20.7722908 |
1.0000000 |
Triazoles |
1 |
3 |
327 |
1631 |
| 0.6513669 |
1.4256511 |
0.1438593 |
7.5325946 |
1.0000000 |
Herbicide Aryloxyphenoxypropionic Acetyl CoA
carboxylase inhibitor |
2 |
7 |
326 |
1627 |
| 0.6513669 |
1.4256511 |
0.1438593 |
7.5325946 |
1.0000000 |
Insecticide Chlorinated cyclodiene GABA-gated chloride
channel blocker |
2 |
7 |
326 |
1627 |
| 1.0000000 |
1.2460267 |
0.0252281 |
12.6479020 |
1.0000000 |
Antiviral |
1 |
4 |
327 |
1630 |
| 1.0000000 |
1.2460267 |
0.0252281 |
12.6479020 |
1.0000000 |
Insecticide Phosphoramidate AChE Inhibitor |
1 |
4 |
327 |
1630 |
| 1.0000000 |
1.2460267 |
0.0252281 |
12.6479020 |
1.0000000 |
Pyrrolidones |
1 |
4 |
327 |
1630 |
| 1.0000000 |
0.9963321 |
0.0210017 |
8.9466070 |
1.0000000 |
Androgen |
1 |
5 |
327 |
1629 |
| 1.0000000 |
0.9963321 |
0.0210017 |
8.9466070 |
1.0000000 |
Benzothiazoles |
1 |
5 |
327 |
1629 |
| 1.0000000 |
0.9963321 |
0.0210017 |
8.9466070 |
1.0000000 |
COX inhibitor |
1 |
5 |
327 |
1629 |
| 1.0000000 |
0.9963321 |
0.0210017 |
8.9466070 |
1.0000000 |
Diphenylethers |
1 |
5 |
327 |
1629 |
| 1.0000000 |
0.9963321 |
0.0210017 |
8.9466070 |
1.0000000 |
Isoindolines |
1 |
5 |
327 |
1629 |
| 1.0000000 |
0.9963321 |
0.0210017 |
8.9466070 |
1.0000000 |
Methoxyphenols |
1 |
5 |
327 |
1629 |
| 1.0000000 |
0.9482780 |
0.2350987 |
2.8366733 |
1.0000000 |
Benzene and substituted derivatives |
4 |
21 |
324 |
1613 |
| 1.0000000 |
0.9213472 |
0.2749960 |
2.4519041 |
1.0000000 |
Monoterpenoids |
5 |
27 |
323 |
1607 |
| 1.0000000 |
0.9052541 |
0.0970575 |
4.1765945 |
1.0000000 |
Naphthalenes |
2 |
11 |
326 |
1623 |
| 1.0000000 |
0.8780650 |
0.1639140 |
3.0610979 |
1.0000000 |
Toluenes |
3 |
17 |
325 |
1617 |
| 1.0000000 |
0.8298401 |
0.0179850 |
6.8747128 |
1.0000000 |
Aromatic oil |
1 |
6 |
327 |
1628 |
| 1.0000000 |
0.8298401 |
0.0179850 |
6.8747128 |
1.0000000 |
Estrogen flavonoid |
1 |
6 |
327 |
1628 |
| 1.0000000 |
0.8298401 |
0.0179850 |
6.8747128 |
1.0000000 |
Insecticide Organochlorine Sodium channel
modulator |
1 |
6 |
327 |
1628 |
| 1.0000000 |
0.8293182 |
0.0897367 |
3.7516562 |
1.0000000 |
Phosphate esters |
2 |
12 |
326 |
1622 |
| 1.0000000 |
0.7650801 |
0.0834362 |
3.4039751 |
1.0000000 |
Dicarboxylic acids and derivatives |
2 |
13 |
326 |
1621 |
| 1.0000000 |
0.7109025 |
0.0157271 |
5.5630154 |
1.0000000 |
Benzenesulfonic acids and derivatives |
1 |
7 |
327 |
1627 |
| 1.0000000 |
0.7109025 |
0.0157271 |
5.5630154 |
1.0000000 |
Organic cyanides |
1 |
7 |
327 |
1627 |
| 0.6392052 |
0.6833889 |
0.1733977 |
1.9651489 |
1.0000000 |
Phenylpropanes |
4 |
29 |
324 |
1605 |
| 0.7535498 |
0.6622911 |
0.0731470 |
2.8692926 |
1.0000000 |
Nitrobenzenes |
2 |
15 |
326 |
1619 |
| 1.0000000 |
0.6216904 |
0.0139689 |
4.6633706 |
1.0000000 |
Halophenols |
1 |
8 |
327 |
1626 |
| 1.0000000 |
0.5522974 |
0.0125629 |
4.0092876 |
1.0000000 |
Naphthalene sulfonic acids and derivatives |
1 |
9 |
327 |
1625 |
| 0.5584758 |
0.5216152 |
0.0586390 |
2.1790053 |
1.0000000 |
Fungicide Triazole Sterol Biosynthesis in
Membranes |
2 |
19 |
326 |
1615 |
| 0.7028505 |
0.4967791 |
0.0114128 |
3.5133956 |
1.0000000 |
Cresols |
1 |
10 |
327 |
1624 |
| 0.7028505 |
0.4967791 |
0.0114128 |
3.5133956 |
1.0000000 |
Insecticide Aliphatic organothiophosphate AChE
Inhibitor |
1 |
10 |
327 |
1624 |
| 0.3500164 |
0.4774653 |
0.0928492 |
1.5447851 |
1.0000000 |
Fatty acid esters |
3 |
31 |
325 |
1603 |
| 0.4086068 |
0.4496622 |
0.0510158 |
1.8440247 |
1.0000000 |
Fatty alcohols |
2 |
22 |
326 |
1612 |
| 0.4142846 |
0.4298503 |
0.0488919 |
1.7537226 |
1.0000000 |
Pharmaceutical unknown MOA |
2 |
23 |
326 |
1611 |
| 0.7076828 |
0.4134887 |
0.0096439 |
2.8125898 |
1.0000000 |
Diphenylmethanes |
1 |
12 |
327 |
1622 |
| 0.7076828 |
0.4134887 |
0.0096439 |
2.8125898 |
1.0000000 |
Insecticide Carbamate AChE Inhibitor |
1 |
12 |
327 |
1622 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.5578204 |
1.0000000 |
1,3,5-triazines |
0 |
4 |
328 |
1630 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Alkaloid |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.5578204 |
1.0000000 |
Alkanes |
0 |
4 |
328 |
1630 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Alkyl chlorides |
0 |
3 |
328 |
1631 |
| 0.5975106 |
0.0000000 |
0.0000000 |
4.2359085 |
1.0000000 |
Alpha-halocarboxylic acids and derivatives |
0 |
6 |
328 |
1628 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Androgen antagonist |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.5578204 |
1.0000000 |
Androgen nonsteroidal antagonist |
0 |
4 |
328 |
1630 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Anesthetic |
0 |
3 |
328 |
1631 |
| 0.5975106 |
0.0000000 |
0.0000000 |
4.2359085 |
1.0000000 |
Anisoles |
0 |
6 |
328 |
1628 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Anthraquinones |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.5578204 |
1.0000000 |
Aromatase inhibitor |
0 |
4 |
328 |
1630 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Benzenediols |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Benzoic acid |
0 |
3 |
328 |
1631 |
| 0.6089309 |
0.0000000 |
0.0000000 |
3.4592427 |
1.0000000 |
Benzophenones |
0 |
7 |
328 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.5578204 |
1.0000000 |
Benzyloxycarbonyls |
0 |
4 |
328 |
1630 |
| 0.6089309 |
0.0000000 |
0.0000000 |
3.4592427 |
1.0000000 |
Cannabinoid receptor antagonist |
0 |
7 |
328 |
1627 |
| 0.5975106 |
0.0000000 |
0.0000000 |
4.2359085 |
1.0000000 |
Carbohydrates and carbohydrate conjugates |
0 |
6 |
328 |
1628 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Chlorohydrins |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.5578204 |
1.0000000 |
Corticosteroid |
0 |
4 |
328 |
1630 |
| 0.6089309 |
0.0000000 |
0.0000000 |
3.4592427 |
1.0000000 |
Coumarin |
0 |
7 |
328 |
1627 |
| 0.5975106 |
0.0000000 |
0.0000000 |
4.2359085 |
1.0000000 |
Cumenes |
0 |
6 |
328 |
1628 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
DNA synthesis inhibitor |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
26.5592830 |
1.0000000 |
Dopamine receptor agonist |
0 |
2 |
328 |
1632 |
| 0.6089309 |
0.0000000 |
0.0000000 |
3.4592427 |
1.0000000 |
Estrogen |
0 |
7 |
328 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Fatty alcohol esters |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Fibrate |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Fungicide Benzimidazole Cytoskeleton and motor protein
inhibitor |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Fungicide Dicarboximide Signal Transduction |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Fungicide Phenylbenzamide Respiration |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Fungicide Polychloroaromatic Lipid Synthesis or
Transport / Membrane Integrity or Function |
0 |
3 |
328 |
1631 |
| 0.3661738 |
0.0000000 |
0.0000000 |
2.9196968 |
1.0000000 |
Gamma butyrolactones |
0 |
8 |
328 |
1626 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Glycogen phosphorylase inhibitor |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Herbicide Cyclohexanedione oxime Acetyl CoA carboxylase
inhibitor |
0 |
3 |
328 |
1631 |
| 0.5973048 |
0.0000000 |
0.0000000 |
5.4439403 |
1.0000000 |
Herbicide Diphenyl ether Protoporphyrinogen Oxidase
inhibitor |
0 |
5 |
328 |
1629 |
| 0.5975106 |
0.0000000 |
0.0000000 |
4.2359085 |
1.0000000 |
Herbicide Imidazolinone Acetolactate synthase
inhibitor |
0 |
6 |
328 |
1628 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.5578204 |
1.0000000 |
Herbicide Phenoxyacetic Auxin mimic |
0 |
4 |
328 |
1630 |
| 0.5973048 |
0.0000000 |
0.0000000 |
5.4439403 |
1.0000000 |
Herbicide Phenylurea Inhbition of photosynthesis at
PSll |
0 |
5 |
328 |
1629 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.5578204 |
1.0000000 |
Herbicide Pyridyloxycarboxylic acid Auxin mimic |
0 |
4 |
328 |
1630 |
| 0.3661738 |
0.0000000 |
0.0000000 |
2.9196968 |
1.0000000 |
Herbicide Thiocarbamate Very Long-Chain Fatty Acid
Synthesis inhibitor |
0 |
8 |
328 |
1626 |
| 0.3661738 |
0.0000000 |
0.0000000 |
2.9196968 |
1.0000000 |
Herbicide Triazine Inhbition of photosynthesis at
PSll |
0 |
8 |
328 |
1626 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Herbicide Triazolopyrimidine Acetolactate synthase
inhibitor |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Insecticide Benzoylurea Chitin biosynthesis
inhibitor |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Insecticide Diacylhydrazine Ecdysone receptor
agonist |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.5578204 |
1.0000000 |
Insecticide Nitroguanidine NACHR Competative
Modulator |
0 |
4 |
328 |
1630 |
| 1.0000000 |
0.0000000 |
0.0000000 |
26.5592830 |
1.0000000 |
Methoxybenzenes |
0 |
2 |
328 |
1632 |
| 0.5973048 |
0.0000000 |
0.0000000 |
5.4439403 |
1.0000000 |
Morpholines |
0 |
5 |
328 |
1629 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Nitrophenols |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Organic carbonic acids and derivatives |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.5578204 |
1.0000000 |
Organic metalloid salts |
0 |
4 |
328 |
1630 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Organic nitro compounds |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.5578204 |
1.0000000 |
Organic nitroso compounds |
0 |
4 |
328 |
1630 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Organobromides |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.5578204 |
1.0000000 |
Organonitrogen compounds |
0 |
4 |
328 |
1630 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Organosulfonic acids and derivatives |
0 |
3 |
328 |
1631 |
| 0.6089309 |
0.0000000 |
0.0000000 |
3.4592427 |
1.0000000 |
PFAA precursors |
0 |
7 |
328 |
1627 |
| 0.6089309 |
0.0000000 |
0.0000000 |
3.4592427 |
1.0000000 |
Phenol ethers |
0 |
7 |
328 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Phenoxy compounds |
0 |
3 |
328 |
1631 |
| 0.6089309 |
0.0000000 |
0.0000000 |
3.4592427 |
1.0000000 |
Phenoxyacetic acid derivatives |
0 |
7 |
328 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Phenylhydrazines |
0 |
3 |
328 |
1631 |
| 0.5973048 |
0.0000000 |
0.0000000 |
5.4439403 |
1.0000000 |
Phosphodiesterase inhibitor |
0 |
5 |
328 |
1629 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Phosphonic acid diesters |
0 |
3 |
328 |
1631 |
| 0.6089309 |
0.0000000 |
0.0000000 |
3.4592427 |
1.0000000 |
Progestogen |
0 |
7 |
328 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.5578204 |
1.0000000 |
Pyranones and derivatives |
0 |
4 |
328 |
1630 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.5578204 |
1.0000000 |
Pyrazoles |
0 |
4 |
328 |
1630 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.5578204 |
1.0000000 |
Pyridinecarboxylic acids and derivatives |
0 |
4 |
328 |
1630 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.5578204 |
1.0000000 |
Side-chain aromatics |
0 |
4 |
328 |
1630 |
| 0.5975106 |
0.0000000 |
0.0000000 |
4.2359085 |
1.0000000 |
Silicon PFASs |
0 |
6 |
328 |
1628 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Sodium channel inhibitor |
0 |
3 |
328 |
1631 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.5578204 |
1.0000000 |
Tetracarboxylic acids and derivatives |
0 |
4 |
328 |
1630 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.5578204 |
1.0000000 |
Thioureas |
0 |
4 |
328 |
1630 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Thyroid hormone |
0 |
3 |
328 |
1631 |
| 0.5975106 |
0.0000000 |
0.0000000 |
4.2359085 |
1.0000000 |
Triazinones |
0 |
6 |
328 |
1628 |
| 0.6089309 |
0.0000000 |
0.0000000 |
3.4592427 |
1.0000000 |
Vitamin B |
0 |
7 |
328 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0731320 |
1.0000000 |
Xylenes |
0 |
3 |
328 |
1631 |
DIO3
For DIO3
| 0.0000258 |
35.0155107 |
4.4714250 |
1568.3849512 |
0.0022538 |
Herbicide Chloroacetamide Very Long-Chain Fatty Acid
Synthesis inhibitor |
7 |
1 |
325 |
1629 |
| 0.0000258 |
35.0155107 |
4.4714250 |
1568.3849512 |
0.0022538 |
Herbicide Triazine Inhbition of photosynthesis at
PSll |
7 |
1 |
325 |
1629 |
| 0.0002825 |
11.6580174 |
2.6443576 |
70.1918987 |
0.0164770 |
Quaternary ammonium salts |
7 |
3 |
325 |
1627 |
| 0.0006646 |
8.7402222 |
2.2071299 |
40.9936493 |
0.0290752 |
Bisphenol |
7 |
4 |
325 |
1626 |
| 0.0048089 |
Inf |
2.0358336 |
Inf |
0.0935067 |
Cinnamaldehydes |
3 |
0 |
329 |
1630 |
| 0.0048089 |
Inf |
2.0358336 |
Inf |
0.0935067 |
Fungicide Phthalimide Multi-site activity |
3 |
0 |
329 |
1630 |
| 0.0048089 |
Inf |
2.0358336 |
Inf |
0.0935067 |
Fungicide Thiocarbamate Multi-site activity |
3 |
0 |
329 |
1630 |
| 0.0048089 |
Inf |
2.0358336 |
Inf |
0.0935067 |
Retinoid |
3 |
0 |
329 |
1630 |
| 0.0034970 |
19.8172136 |
1.9532697 |
973.2823962 |
0.0935067 |
Antibiotic polyketide |
4 |
1 |
328 |
1629 |
| 0.0058108 |
0.0000000 |
0.0000000 |
0.6348346 |
0.1016884 |
Alcohols and polyols |
0 |
30 |
332 |
1600 |
| 0.0144268 |
0.0000000 |
0.0000000 |
0.7737403 |
0.2295177 |
Ethers |
0 |
25 |
332 |
1605 |
| 0.0162228 |
4.9635409 |
1.1353425 |
21.6981396 |
0.2365830 |
Estrogen nonsteroidal |
5 |
5 |
327 |
1625 |
| 0.0319772 |
4.9514576 |
0.9173501 |
26.7263933 |
0.4304621 |
Sesquiterpenoids |
4 |
4 |
328 |
1626 |
| 0.0364053 |
0.0000000 |
0.0000000 |
0.9367034 |
0.4550663 |
Fungicide Triazole Sterol Biosynthesis in
Membranes |
0 |
21 |
332 |
1609 |
| 0.0500416 |
3.9594490 |
0.7813475 |
18.4967236 |
0.5473302 |
Insecticide Chlorinated cyclodiene GABA-gated chloride
channel blocker |
4 |
5 |
328 |
1625 |
| 0.0473808 |
0.1729384 |
0.0042183 |
1.0537561 |
0.5473302 |
Carboxylic acid derivatives |
1 |
28 |
331 |
1602 |
| 0.0567660 |
0.0000000 |
0.0000000 |
1.1113794 |
0.5843561 |
Organosilicon compounds |
0 |
18 |
332 |
1612 |
| 0.0760683 |
9.8548166 |
0.5116482 |
580.4900579 |
0.6050890 |
Aryl chlorides |
2 |
1 |
330 |
1629 |
| 0.0760683 |
9.8548166 |
0.5116482 |
580.4900579 |
0.6050890 |
Depsides and depsidones |
2 |
1 |
330 |
1629 |
| 0.0760683 |
9.8548166 |
0.5116482 |
580.4900579 |
0.6050890 |
Lineolic acids and derivatives |
2 |
1 |
330 |
1629 |
| 0.0760683 |
9.8548166 |
0.5116482 |
580.4900579 |
0.6050890 |
Tryptase inhibitor |
2 |
1 |
330 |
1629 |
| 0.0644797 |
4.9394480 |
0.6586628 |
37.0397871 |
0.6050890 |
Naphthols and derivatives |
3 |
3 |
329 |
1627 |
| 0.0990325 |
3.7031904 |
0.5399719 |
21.9987249 |
0.6956864 |
Azobenzenes |
3 |
4 |
329 |
1626 |
| 0.0990325 |
3.7031904 |
0.5399719 |
21.9987249 |
0.6956864 |
Progestogen |
3 |
4 |
329 |
1626 |
| 0.0993838 |
2.8253810 |
0.6030306 |
11.1867656 |
0.6956864 |
Sulfuric acid esters |
4 |
7 |
328 |
1623 |
| 0.1353239 |
4.9275114 |
0.3559961 |
68.3007202 |
0.7400524 |
Benzofuranones |
2 |
2 |
330 |
1628 |
| 0.1353239 |
4.9275114 |
0.3559961 |
68.3007202 |
0.7400524 |
Cinnamic acids and derivatives |
2 |
2 |
330 |
1628 |
| 0.1353239 |
4.9275114 |
0.3559961 |
68.3007202 |
0.7400524 |
Glyceryl |
2 |
2 |
330 |
1628 |
| 0.1353239 |
4.9275114 |
0.3559961 |
68.3007202 |
0.7400524 |
HMGCoA inhibitor |
2 |
2 |
330 |
1628 |
| 0.1353239 |
4.9275114 |
0.3559961 |
68.3007202 |
0.7400524 |
PPARg agonist |
2 |
2 |
330 |
1628 |
| 0.1300344 |
2.4710014 |
0.5413081 |
9.2872667 |
0.7400524 |
1-hydroxy-2-unsubstituted benzenoids |
4 |
8 |
328 |
1622 |
| 0.1308264 |
2.1234595 |
0.6637476 |
5.9355552 |
0.7400524 |
Fatty acids and conjugates |
6 |
14 |
326 |
1616 |
| 0.1551174 |
2.4755285 |
0.6594501 |
8.0120251 |
0.7882308 |
Insecticide Aryl organothiophosphate AChE
Inhibitor |
5 |
10 |
327 |
1620 |
| 0.1576462 |
0.2209199 |
0.0053382 |
1.3765264 |
0.7882308 |
Fluorotelomer PFAA precursors |
1 |
22 |
331 |
1608 |
| 0.1576462 |
0.2209199 |
0.0053382 |
1.3765264 |
0.7882308 |
Phthalate |
1 |
22 |
331 |
1608 |
| 0.2010154 |
3.2841103 |
0.2733031 |
28.7903202 |
0.9507485 |
Antiviral |
2 |
3 |
330 |
1627 |
| 0.2010154 |
3.2841103 |
0.2733031 |
28.7903202 |
0.9507485 |
Insecticide Arylalkyl organothiophosphate AChE
Inhibitor |
2 |
3 |
330 |
1627 |
| 0.2148047 |
0.3468821 |
0.0398537 |
1.3870130 |
0.9815311 |
Amines |
2 |
28 |
330 |
1602 |
| 0.2290132 |
0.2706752 |
0.0064780 |
1.7262255 |
0.9815311 |
Halobenzenes |
1 |
18 |
331 |
1612 |
| 0.2299587 |
0.2562727 |
0.0061503 |
1.6233819 |
0.9815311 |
Toluenes |
1 |
19 |
331 |
1611 |
| 0.2287691 |
0.0000000 |
0.0000000 |
1.9542532 |
0.9815311 |
Insecticide Aliphatic organothiophosphate AChE
Inhibitor |
0 |
11 |
332 |
1619 |
| 0.3098681 |
4.9156473 |
0.0625087 |
385.2996888 |
1.0000000 |
Dopamine receptor agonist |
1 |
1 |
331 |
1629 |
| 0.2692832 |
2.4620095 |
0.2218629 |
17.2591161 |
1.0000000 |
Antifungal paraben |
2 |
4 |
330 |
1626 |
| 0.2692832 |
2.4620095 |
0.2218629 |
17.2591161 |
1.0000000 |
Benzothiazoles |
2 |
4 |
330 |
1626 |
| 0.4267680 |
2.4579132 |
0.0415593 |
47.3301553 |
1.0000000 |
Androgen antagonist |
1 |
2 |
331 |
1628 |
| 0.4267680 |
2.4579132 |
0.0415593 |
47.3301553 |
1.0000000 |
Anthracenes |
1 |
2 |
331 |
1628 |
| 0.4267680 |
2.4579132 |
0.0415593 |
47.3301553 |
1.0000000 |
Benzenesulfonyl compounds |
1 |
2 |
331 |
1628 |
| 0.4267680 |
2.4579132 |
0.0415593 |
47.3301553 |
1.0000000 |
Fungicide Anilinopyrimidine Amino Acid and Protein
Synthesis |
1 |
2 |
331 |
1628 |
| 0.4267680 |
2.4579132 |
0.0415593 |
47.3301553 |
1.0000000 |
Fungicide Imidazole Sterol Biosynthesis in
Membranes |
1 |
2 |
331 |
1628 |
| 0.4267680 |
2.4579132 |
0.0415593 |
47.3301553 |
1.0000000 |
Fungicide Polychloroaromatic Lipid Synthesis or
Transport / Membrane Integrity or Function |
1 |
2 |
331 |
1628 |
| 0.4267680 |
2.4579132 |
0.0415593 |
47.3301553 |
1.0000000 |
Insecticide Diacylhydrazine Ecdysone receptor
agonist |
1 |
2 |
331 |
1628 |
| 0.4267680 |
2.4579132 |
0.0415593 |
47.3301553 |
1.0000000 |
Organometallic Hg |
1 |
2 |
331 |
1628 |
| 0.4267680 |
2.4579132 |
0.0415593 |
47.3301553 |
1.0000000 |
Phenanthrenes and derivatives |
1 |
2 |
331 |
1628 |
| 0.4267680 |
2.4579132 |
0.0415593 |
47.3301553 |
1.0000000 |
Vinyl chlorides |
1 |
2 |
331 |
1628 |
| 0.3874748 |
2.1132214 |
0.3508188 |
9.3176960 |
1.0000000 |
Polymer unclassified |
3 |
7 |
329 |
1623 |
| 0.3373835 |
1.9689582 |
0.1867245 |
12.0896167 |
1.0000000 |
Antifungal |
2 |
5 |
330 |
1625 |
| 0.3373835 |
1.9689582 |
0.1867245 |
12.0896167 |
1.0000000 |
Insecticide Organochlorine Sodium channel
modulator |
2 |
5 |
330 |
1625 |
| 0.2760943 |
1.6477678 |
0.5312792 |
4.3752910 |
1.0000000 |
Fatty alcohols |
6 |
18 |
326 |
1612 |
| 0.3309791 |
1.6438180 |
0.3840076 |
5.4677325 |
1.0000000 |
Insecticide Pyrethroid Sodium channel modulator |
4 |
12 |
328 |
1618 |
| 0.6297011 |
1.6399161 |
0.1611829 |
9.2229863 |
1.0000000 |
Herbicide Dinitroaniline Microtubule assembly
inhibitor |
2 |
6 |
330 |
1624 |
| 0.6297011 |
1.6399161 |
0.1611829 |
9.2229863 |
1.0000000 |
Organic cyanides |
2 |
6 |
330 |
1624 |
| 0.6297011 |
1.6399161 |
0.1611829 |
9.2229863 |
1.0000000 |
Organometallic Sn |
2 |
6 |
330 |
1624 |
| 0.5239161 |
1.6379828 |
0.0311175 |
20.4703761 |
1.0000000 |
1,3,5-triazines |
1 |
3 |
331 |
1627 |
| 0.5239161 |
1.6379828 |
0.0311175 |
20.4703761 |
1.0000000 |
Adrenergic beta agonist |
1 |
3 |
331 |
1627 |
| 0.5239161 |
1.6379828 |
0.0311175 |
20.4703761 |
1.0000000 |
Biphenyls and derivatives |
1 |
3 |
331 |
1627 |
| 0.5239161 |
1.6379828 |
0.0311175 |
20.4703761 |
1.0000000 |
Corticosteroid |
1 |
3 |
331 |
1627 |
| 0.5239161 |
1.6379828 |
0.0311175 |
20.4703761 |
1.0000000 |
FASA based PFAA precursors |
1 |
3 |
331 |
1627 |
| 0.5239161 |
1.6379828 |
0.0311175 |
20.4703761 |
1.0000000 |
Halopyridines |
1 |
3 |
331 |
1627 |
| 0.5239161 |
1.6379828 |
0.0311175 |
20.4703761 |
1.0000000 |
Herbicide N-Phenylimide Protoporphyrinogen Oxidase
inhibitor |
1 |
3 |
331 |
1627 |
| 0.5239161 |
1.6379828 |
0.0311175 |
20.4703761 |
1.0000000 |
Phenylmethylamines |
1 |
3 |
331 |
1627 |
| 0.5239161 |
1.6379828 |
0.0311175 |
20.4703761 |
1.0000000 |
Triazoles |
1 |
3 |
331 |
1627 |
| 0.2645102 |
1.5937665 |
0.6551882 |
3.5151271 |
1.0000000 |
Unclassed |
9 |
28 |
323 |
1602 |
| 0.6539818 |
1.4049214 |
0.1417719 |
7.4226195 |
1.0000000 |
Herbicide Aryloxyphenoxypropionic Acetyl CoA
carboxylase inhibitor |
2 |
7 |
330 |
1623 |
| 0.2694406 |
1.3720820 |
0.7263732 |
2.4575543 |
1.0000000 |
Other aliphatics |
16 |
58 |
316 |
1572 |
| 1.0000000 |
1.2279349 |
0.0248630 |
12.4639272 |
1.0000000 |
Pyrrolidones |
1 |
4 |
331 |
1626 |
| 0.8113715 |
1.1354020 |
0.3790991 |
2.8499821 |
1.0000000 |
Monoterpenoids |
6 |
26 |
326 |
1604 |
| 0.8153542 |
1.0926772 |
0.3659431 |
2.7300996 |
1.0000000 |
PFAAs |
6 |
27 |
326 |
1603 |
| 1.0000000 |
1.0525211 |
0.1928642 |
3.8009334 |
1.0000000 |
Nitrobenzenes |
3 |
14 |
329 |
1616 |
| 1.0000000 |
0.9818806 |
0.0206977 |
8.8166350 |
1.0000000 |
Androgen |
1 |
5 |
331 |
1625 |
| 1.0000000 |
0.9818806 |
0.0206977 |
8.8166350 |
1.0000000 |
COX inhibitor |
1 |
5 |
331 |
1625 |
| 1.0000000 |
0.9818806 |
0.0206977 |
8.8166350 |
1.0000000 |
Diphenylethers |
1 |
5 |
331 |
1625 |
| 1.0000000 |
0.9818806 |
0.0206977 |
8.8166350 |
1.0000000 |
Insecticide Organophosphate AChE Inhibitor |
1 |
5 |
331 |
1625 |
| 1.0000000 |
0.9818806 |
0.0206977 |
8.8166350 |
1.0000000 |
Isoindolines |
1 |
5 |
331 |
1625 |
| 1.0000000 |
0.9818806 |
0.0206977 |
8.8166350 |
1.0000000 |
Methoxyphenols |
1 |
5 |
331 |
1625 |
| 1.0000000 |
0.9343892 |
0.2316724 |
2.7949409 |
1.0000000 |
Pharmaceutical unknown MOA |
4 |
21 |
328 |
1609 |
| 1.0000000 |
0.8920718 |
0.0956496 |
4.1153437 |
1.0000000 |
Naphthalenes |
2 |
11 |
330 |
1619 |
| 1.0000000 |
0.8748936 |
0.2617981 |
2.3182786 |
1.0000000 |
Phenylpropanes |
5 |
28 |
327 |
1602 |
| 1.0000000 |
0.8442117 |
0.2532558 |
2.2282595 |
1.0000000 |
Fatty acid esters |
5 |
29 |
327 |
1601 |
| 0.8347532 |
0.8388096 |
0.2860208 |
2.0376895 |
1.0000000 |
Carbonyl compounds |
6 |
35 |
326 |
1595 |
| 1.0000000 |
0.8178031 |
0.0177246 |
6.7746515 |
1.0000000 |
Estrogen flavonoid |
1 |
6 |
331 |
1624 |
| 1.0000000 |
0.8178031 |
0.0177246 |
6.7746515 |
1.0000000 |
PFAA precursors |
1 |
6 |
331 |
1624 |
| 1.0000000 |
0.8178031 |
0.0177246 |
6.7746515 |
1.0000000 |
Vitamin B |
1 |
6 |
331 |
1624 |
| 1.0000000 |
0.7539463 |
0.0822256 |
3.3542090 |
1.0000000 |
Dicarboxylic acids and derivatives |
2 |
13 |
330 |
1617 |
| 0.7873198 |
0.6666056 |
0.1270060 |
2.2381044 |
1.0000000 |
Benzene and substituted derivatives |
3 |
22 |
329 |
1608 |
| 1.0000000 |
0.5442831 |
0.0123810 |
3.9508824 |
1.0000000 |
Naphthalene sulfonic acids and derivatives |
1 |
9 |
331 |
1621 |
| 0.2922433 |
0.5251940 |
0.1350515 |
1.4765759 |
1.0000000 |
Benzoic acids and derivatives |
4 |
37 |
328 |
1593 |
| 0.7022061 |
0.4895696 |
0.0112475 |
3.4621846 |
1.0000000 |
Cresols |
1 |
10 |
331 |
1620 |
| 0.7030913 |
0.4447943 |
0.0103032 |
3.0791593 |
1.0000000 |
Imidazolidines |
1 |
11 |
331 |
1619 |
| 0.7084897 |
0.4074861 |
0.0095042 |
2.7715913 |
1.0000000 |
Diphenylmethanes |
1 |
12 |
331 |
1618 |
| 0.7084897 |
0.4074861 |
0.0095042 |
2.7715913 |
1.0000000 |
Insecticide Carbamate AChE Inhibitor |
1 |
12 |
331 |
1618 |
| 0.4871522 |
0.3759164 |
0.0088196 |
2.5190497 |
1.0000000 |
Amino acids, peptides, and analogues |
1 |
13 |
331 |
1617 |
| 0.4871522 |
0.3759164 |
0.0088196 |
2.5190497 |
1.0000000 |
Phosphate esters |
1 |
13 |
331 |
1617 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Alkaloid |
0 |
3 |
332 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Alkanes |
0 |
4 |
332 |
1626 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Alkyl chlorides |
0 |
3 |
332 |
1627 |
| 0.5975704 |
0.0000000 |
0.0000000 |
4.1744226 |
1.0000000 |
Alpha-halocarboxylic acids and derivatives |
0 |
6 |
332 |
1624 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Androgen nonsteroidal antagonist |
0 |
4 |
332 |
1626 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Anesthetic |
0 |
3 |
332 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Anilides |
0 |
3 |
332 |
1627 |
| 0.5975704 |
0.0000000 |
0.0000000 |
4.1744226 |
1.0000000 |
Anisoles |
0 |
6 |
332 |
1624 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Anthraquinones |
0 |
3 |
332 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Antibiotic |
0 |
4 |
332 |
1626 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Aromatase inhibitor |
0 |
4 |
332 |
1626 |
| 0.6099492 |
0.0000000 |
0.0000000 |
3.4090189 |
1.0000000 |
Aromatic oil |
0 |
7 |
332 |
1623 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Benzenediols |
0 |
3 |
332 |
1627 |
| 0.3655439 |
0.0000000 |
0.0000000 |
2.8773076 |
1.0000000 |
Benzenesulfonic acids and derivatives |
0 |
8 |
332 |
1622 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Benzoic acid |
0 |
3 |
332 |
1627 |
| 0.6099492 |
0.0000000 |
0.0000000 |
3.4090189 |
1.0000000 |
Benzophenones |
0 |
7 |
332 |
1623 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Benzyloxycarbonyls |
0 |
4 |
332 |
1626 |
| 0.6099492 |
0.0000000 |
0.0000000 |
3.4090189 |
1.0000000 |
Cannabinoid receptor antagonist |
0 |
7 |
332 |
1623 |
| 0.5975704 |
0.0000000 |
0.0000000 |
4.1744226 |
1.0000000 |
Carbohydrates and carbohydrate conjugates |
0 |
6 |
332 |
1624 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Chlorohydrins |
0 |
3 |
332 |
1627 |
| 0.6099492 |
0.0000000 |
0.0000000 |
3.4090189 |
1.0000000 |
Coumarin |
0 |
7 |
332 |
1623 |
| 0.5975704 |
0.0000000 |
0.0000000 |
4.1744226 |
1.0000000 |
Cumenes |
0 |
6 |
332 |
1624 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
DNA synthesis inhibitor |
0 |
3 |
332 |
1627 |
| 0.6099492 |
0.0000000 |
0.0000000 |
3.4090189 |
1.0000000 |
Estrogen |
0 |
7 |
332 |
1623 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Fatty alcohol esters |
0 |
3 |
332 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Fibrate |
0 |
3 |
332 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Fungicide Benzimidazole Cytoskeleton and motor protein
inhibitor |
0 |
3 |
332 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Fungicide Dicarboximide Signal Transduction |
0 |
3 |
332 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Fungicide Phenylbenzamide Respiration |
0 |
3 |
332 |
1627 |
| 0.3655439 |
0.0000000 |
0.0000000 |
2.8773076 |
1.0000000 |
Gamma butyrolactones |
0 |
8 |
332 |
1622 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Glycogen phosphorylase inhibitor |
0 |
3 |
332 |
1627 |
| 0.3717095 |
0.0000000 |
0.0000000 |
2.4872779 |
1.0000000 |
Halophenols |
0 |
9 |
332 |
1621 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Herbicide Cyclohexanedione oxime Acetyl CoA carboxylase
inhibitor |
0 |
3 |
332 |
1627 |
| 0.5963742 |
0.0000000 |
0.0000000 |
5.3649519 |
1.0000000 |
Herbicide Diphenyl ether Protoporphyrinogen Oxidase
inhibitor |
0 |
5 |
332 |
1625 |
| 0.5975704 |
0.0000000 |
0.0000000 |
4.1744226 |
1.0000000 |
Herbicide Imidazolinone Acetolactate synthase
inhibitor |
0 |
6 |
332 |
1624 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Herbicide Phenoxyacetic Auxin mimic |
0 |
4 |
332 |
1626 |
| 0.5963742 |
0.0000000 |
0.0000000 |
5.3649519 |
1.0000000 |
Herbicide Phenylurea Inhbition of photosynthesis at
PSll |
0 |
5 |
332 |
1625 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Herbicide Pyridyloxycarboxylic acid Auxin mimic |
0 |
4 |
332 |
1626 |
| 0.3655439 |
0.0000000 |
0.0000000 |
2.8773076 |
1.0000000 |
Herbicide Thiocarbamate Very Long-Chain Fatty Acid
Synthesis inhibitor |
0 |
8 |
332 |
1622 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Herbicide Triazolopyrimidine Acetolactate synthase
inhibitor |
0 |
3 |
332 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Insecticide Benzoylurea Chitin biosynthesis
inhibitor |
0 |
3 |
332 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Insecticide Nitroguanidine NACHR Competative
Modulator |
0 |
4 |
332 |
1626 |
| 0.5963742 |
0.0000000 |
0.0000000 |
5.3649519 |
1.0000000 |
Insecticide Phosphoramidate AChE Inhibitor |
0 |
5 |
332 |
1625 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Kinase inhibitor |
0 |
4 |
332 |
1626 |
| 1.0000000 |
0.0000000 |
0.0000000 |
26.1790929 |
1.0000000 |
Methoxybenzenes |
0 |
2 |
332 |
1628 |
| 0.5963742 |
0.0000000 |
0.0000000 |
5.3649519 |
1.0000000 |
Morpholines |
0 |
5 |
332 |
1625 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Neurokinin receptor antagonist |
0 |
4 |
332 |
1626 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Nitrophenols |
0 |
3 |
332 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Organic carbonic acids and derivatives |
0 |
3 |
332 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Organic metalloid salts |
0 |
4 |
332 |
1626 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Organic nitro compounds |
0 |
3 |
332 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Organic nitroso compounds |
0 |
4 |
332 |
1626 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Organobromides |
0 |
3 |
332 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Organonitrogen compounds |
0 |
4 |
332 |
1626 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Organosulfonic acids and derivatives |
0 |
3 |
332 |
1627 |
| 0.6099492 |
0.0000000 |
0.0000000 |
3.4090189 |
1.0000000 |
Phenol ethers |
0 |
7 |
332 |
1623 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Phenoxy compounds |
0 |
3 |
332 |
1627 |
| 0.6099492 |
0.0000000 |
0.0000000 |
3.4090189 |
1.0000000 |
Phenoxyacetic acid derivatives |
0 |
7 |
332 |
1623 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Phenylhydrazines |
0 |
3 |
332 |
1627 |
| 0.5963742 |
0.0000000 |
0.0000000 |
5.3649519 |
1.0000000 |
Phosphodiesterase inhibitor |
0 |
5 |
332 |
1625 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Phosphonic acid diesters |
0 |
3 |
332 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Pyranones and derivatives |
0 |
4 |
332 |
1626 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Pyrazoles |
0 |
4 |
332 |
1626 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Pyridinecarboxylic acids and derivatives |
0 |
4 |
332 |
1626 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Serotonin receptor antagonist |
0 |
4 |
332 |
1626 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Side-chain aromatics |
0 |
4 |
332 |
1626 |
| 0.5975704 |
0.0000000 |
0.0000000 |
4.1744226 |
1.0000000 |
Silicon PFASs |
0 |
6 |
332 |
1624 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Sodium channel inhibitor |
0 |
3 |
332 |
1627 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Tetracarboxylic acids and derivatives |
0 |
4 |
332 |
1626 |
| 1.0000000 |
0.0000000 |
0.0000000 |
7.4482099 |
1.0000000 |
Thioureas |
0 |
4 |
332 |
1626 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Thyroid hormone |
0 |
3 |
332 |
1627 |
| 0.5975704 |
0.0000000 |
0.0000000 |
4.1744226 |
1.0000000 |
Triazinones |
0 |
6 |
332 |
1624 |
| 1.0000000 |
0.0000000 |
0.0000000 |
11.8982067 |
1.0000000 |
Xylenes |
0 |
3 |
332 |
1627 |
IYD
For IYD
| 0.0000061 |
28.4636401 |
5.3730297 |
280.6420376 |
0.0010623 |
Insecticide Chlorinated cyclodiene GABA-gated chloride
channel blocker |
7 |
2 |
214 |
1746 |
| 0.0000234 |
5.3920218 |
2.4265620 |
11.5894098 |
0.0020485 |
PFAAs |
13 |
20 |
208 |
1728 |
| 0.0001176 |
16.1859485 |
3.4275574 |
100.8398210 |
0.0068621 |
Quaternary ammonium salts |
6 |
3 |
215 |
1745 |
| 0.0005319 |
9.7038914 |
2.4453693 |
40.5850137 |
0.0232707 |
Bisphenol |
6 |
5 |
215 |
1743 |
| 0.0009648 |
8.0855389 |
2.1411398 |
30.5397578 |
0.0337694 |
1-hydroxy-2-unsubstituted benzenoids |
6 |
6 |
215 |
1742 |
| 0.0025810 |
6.0609404 |
1.7157668 |
20.1290472 |
0.0752799 |
Sulfuric acid esters |
6 |
8 |
215 |
1740 |
| 0.0075059 |
8.0204083 |
1.4828070 |
43.4152724 |
0.1641923 |
Azobenzenes |
4 |
4 |
217 |
1744 |
| 0.0075059 |
8.0204083 |
1.4828070 |
43.4152724 |
0.1641923 |
Sesquiterpenoids |
4 |
4 |
217 |
1744 |
| 0.0102784 |
5.0277195 |
1.2822072 |
17.6105803 |
0.1998587 |
Polymer unclassified |
5 |
8 |
216 |
1740 |
| 0.0187767 |
5.3438713 |
1.1003303 |
22.7362664 |
0.3285916 |
Estrogen nonsteroidal |
4 |
6 |
217 |
1742 |
| 0.0348474 |
15.9091055 |
0.8250675 |
935.4537166 |
0.5081920 |
Cinnamaldehydes |
2 |
1 |
219 |
1747 |
| 0.0346557 |
5.9902639 |
0.8717473 |
35.6454134 |
0.5081920 |
Insecticide Organochlorine Sodium channel
modulator |
3 |
4 |
218 |
1744 |
| 0.0417969 |
0.0000000 |
0.0000000 |
1.0265154 |
0.5567561 |
Alcohols and polyols |
0 |
30 |
221 |
1718 |
| 0.0445405 |
0.0000000 |
0.0000000 |
0.9263046 |
0.5567561 |
Monoterpenoids |
0 |
33 |
221 |
1715 |
| 0.0509455 |
4.7909087 |
0.7389016 |
24.8072011 |
0.5943643 |
Naphthalene sulfonic acids and derivatives |
3 |
5 |
218 |
1743 |
| 0.0645718 |
7.9564482 |
0.5740981 |
110.3150852 |
0.6364787 |
Glyceryl |
2 |
2 |
219 |
1746 |
| 0.0596881 |
2.2251187 |
0.8675092 |
5.0701325 |
0.6364787 |
Unclassed |
8 |
29 |
213 |
1719 |
| 0.0654664 |
0.0000000 |
0.0000000 |
1.1059679 |
0.6364787 |
Carboxylic acid derivatives |
0 |
28 |
221 |
1720 |
| 0.0707826 |
2.4516147 |
0.8777795 |
5.9917977 |
0.6519450 |
Phenylpropanes |
7 |
23 |
214 |
1725 |
| 0.0997871 |
5.3042310 |
0.4407893 |
46.5445100 |
0.8392775 |
Phenylmethylamines |
2 |
3 |
219 |
1745 |
| 0.1007133 |
0.0000000 |
0.0000000 |
1.3077434 |
0.8392775 |
Fatty alcohols |
0 |
24 |
221 |
1724 |
| 0.1388979 |
3.9767803 |
0.3578251 |
27.9474267 |
1.0000000 |
Anilides |
2 |
4 |
219 |
1744 |
| 0.1388979 |
3.9767803 |
0.3578251 |
27.9474267 |
1.0000000 |
Naphthols and derivatives |
2 |
4 |
219 |
1744 |
| 0.3004747 |
3.9632725 |
0.0669590 |
76.3259080 |
1.0000000 |
Aryl chlorides |
1 |
2 |
220 |
1746 |
| 0.3004747 |
3.9632725 |
0.0669590 |
76.3259080 |
1.0000000 |
Benzenediols |
1 |
2 |
220 |
1746 |
| 0.3004747 |
3.9632725 |
0.0669590 |
76.3259080 |
1.0000000 |
Fungicide Anilinopyrimidine Amino Acid and Protein
Synthesis |
1 |
2 |
220 |
1746 |
| 0.3004747 |
3.9632725 |
0.0669590 |
76.3259080 |
1.0000000 |
Herbicide Triazolopyrimidine Acetolactate synthase
inhibitor |
1 |
2 |
220 |
1746 |
| 0.3004747 |
3.9632725 |
0.0669590 |
76.3259080 |
1.0000000 |
Lineolic acids and derivatives |
1 |
2 |
220 |
1746 |
| 0.3004747 |
3.9632725 |
0.0669590 |
76.3259080 |
1.0000000 |
PPARg agonist |
1 |
2 |
220 |
1746 |
| 0.3004747 |
3.9632725 |
0.0669590 |
76.3259080 |
1.0000000 |
Tryptase inhibitor |
1 |
2 |
220 |
1746 |
| 0.1805948 |
3.1805974 |
0.3011743 |
19.5686809 |
1.0000000 |
Antifungal |
2 |
5 |
219 |
1743 |
| 0.3791091 |
2.6420791 |
0.0501378 |
33.0632249 |
1.0000000 |
Antibiotic polyketide |
1 |
3 |
220 |
1745 |
| 0.3791091 |
2.6420791 |
0.0501378 |
33.0632249 |
1.0000000 |
Benzofuranones |
1 |
3 |
220 |
1745 |
| 0.3791091 |
2.6420791 |
0.0501378 |
33.0632249 |
1.0000000 |
FASA based PFAA precursors |
1 |
3 |
220 |
1745 |
| 0.3791091 |
2.6420791 |
0.0501378 |
33.0632249 |
1.0000000 |
Herbicide Pyridyloxycarboxylic acid Auxin mimic |
1 |
3 |
220 |
1745 |
| 0.3791091 |
2.6420791 |
0.0501378 |
33.0632249 |
1.0000000 |
Side-chain aromatics |
1 |
3 |
220 |
1745 |
| 0.3791091 |
2.6420791 |
0.0501378 |
33.0632249 |
1.0000000 |
Thyroid hormone |
1 |
3 |
220 |
1745 |
| 0.3791091 |
2.6420791 |
0.0501378 |
33.0632249 |
1.0000000 |
Triazoles |
1 |
3 |
220 |
1745 |
| 0.1718190 |
2.3902627 |
0.4195380 |
9.3778417 |
1.0000000 |
Naphthalenes |
3 |
10 |
218 |
1738 |
| 0.4489395 |
1.9809820 |
0.0400620 |
20.1342836 |
1.0000000 |
Antiviral |
1 |
4 |
220 |
1744 |
| 0.4489395 |
1.9809820 |
0.0400620 |
20.1342836 |
1.0000000 |
Morpholines |
1 |
4 |
220 |
1744 |
| 0.4489395 |
1.9809820 |
0.0400620 |
20.1342836 |
1.0000000 |
Pyrrolidones |
1 |
4 |
220 |
1744 |
| 0.2840047 |
1.8760945 |
0.4551300 |
5.8234968 |
1.0000000 |
Fatty acids and conjugates |
4 |
17 |
217 |
1731 |
| 0.4118864 |
1.8358975 |
0.3329889 |
6.7545411 |
1.0000000 |
Insecticide Pyrethroid Sodium channel modulator |
3 |
13 |
218 |
1735 |
| 0.2139879 |
1.6484734 |
0.6090564 |
3.8393161 |
1.0000000 |
Benzoic acids and derivatives |
7 |
34 |
214 |
1714 |
| 0.5109479 |
1.5840927 |
0.0333518 |
14.2494246 |
1.0000000 |
Antifungal paraben |
1 |
5 |
220 |
1743 |
| 0.5109479 |
1.5840927 |
0.0333518 |
14.2494246 |
1.0000000 |
Biphenyls and derivatives |
1 |
5 |
220 |
1743 |
| 0.5109479 |
1.5840927 |
0.0333518 |
14.2494246 |
1.0000000 |
COX inhibitor |
1 |
5 |
220 |
1743 |
| 0.5109479 |
1.5840927 |
0.0333518 |
14.2494246 |
1.0000000 |
Diphenylethers |
1 |
5 |
220 |
1743 |
| 0.5109479 |
1.5840927 |
0.0333518 |
14.2494246 |
1.0000000 |
Isoindolines |
1 |
5 |
220 |
1743 |
| 0.6496959 |
1.4417776 |
0.1542835 |
6.6704393 |
1.0000000 |
Diphenylmethanes |
2 |
11 |
219 |
1737 |
| 0.6651805 |
1.3209460 |
0.1427034 |
5.9927675 |
1.0000000 |
Phosphate esters |
2 |
12 |
219 |
1736 |
| 0.5660067 |
1.3194872 |
0.0285623 |
10.9533896 |
1.0000000 |
Estrogen flavonoid |
1 |
6 |
220 |
1742 |
| 0.5660067 |
1.3194872 |
0.0285623 |
10.9533896 |
1.0000000 |
PFAA precursors |
1 |
6 |
220 |
1742 |
| 0.5660067 |
1.3194872 |
0.0285623 |
10.9533896 |
1.0000000 |
Vitamin B |
1 |
6 |
220 |
1742 |
| 0.7298503 |
1.2521370 |
0.2354111 |
4.3049489 |
1.0000000 |
Fungicide Triazole Sterol Biosynthesis in
Membranes |
3 |
19 |
218 |
1729 |
| 0.7374023 |
1.1888780 |
0.2244168 |
4.0573834 |
1.0000000 |
Fluorotelomer PFAA precursors |
3 |
20 |
218 |
1728 |
| 0.6986439 |
1.1310206 |
0.1239391 |
4.9755315 |
1.0000000 |
Amino acids, peptides, and analogues |
2 |
14 |
219 |
1734 |
| 0.6986439 |
1.1310206 |
0.1239391 |
4.9755315 |
1.0000000 |
Nitrobenzenes |
2 |
14 |
219 |
1734 |
| 1.0000000 |
1.1304257 |
0.0249720 |
8.8658943 |
1.0000000 |
Benzenesulfonic acids and derivatives |
1 |
7 |
220 |
1741 |
| 1.0000000 |
1.1304257 |
0.0249720 |
8.8658943 |
1.0000000 |
Halophenols |
1 |
7 |
220 |
1741 |
| 1.0000000 |
1.1304257 |
0.0249720 |
8.8658943 |
1.0000000 |
Herbicide Dinitroaniline Microtubule assembly
inhibitor |
1 |
7 |
220 |
1741 |
| 0.4577359 |
0.6895810 |
0.2415890 |
1.6068370 |
1.0000000 |
Other aliphatics |
6 |
68 |
215 |
1680 |
| 1.0000000 |
0.6850458 |
0.0777646 |
2.8039401 |
1.0000000 |
Pharmaceutical unknown MOA |
2 |
23 |
219 |
1725 |
| 0.6150608 |
0.6364988 |
0.1245129 |
2.0368436 |
1.0000000 |
Carbonyl compounds |
3 |
37 |
218 |
1711 |
| 0.5744311 |
0.5059543 |
0.0582790 |
2.0121565 |
1.0000000 |
Fatty acid esters |
2 |
31 |
219 |
1717 |
| 0.7114512 |
0.4921811 |
0.0116842 |
3.1986101 |
1.0000000 |
Organosilicon compounds |
1 |
16 |
220 |
1732 |
| 0.7140528 |
0.4370024 |
0.0104417 |
2.7948065 |
1.0000000 |
Toluenes |
1 |
18 |
220 |
1730 |
| 0.5044381 |
0.3567378 |
0.0086054 |
2.2292737 |
1.0000000 |
Phthalate |
1 |
22 |
220 |
1726 |
| 0.5093499 |
0.3410331 |
0.0082421 |
2.1215249 |
1.0000000 |
Benzene and substituted derivatives |
1 |
23 |
220 |
1725 |
| 0.3506156 |
0.3266368 |
0.0079078 |
2.0234526 |
1.0000000 |
Ethers |
1 |
24 |
220 |
1724 |
| 0.3584997 |
0.2898452 |
0.0070483 |
1.7768471 |
1.0000000 |
Amines |
1 |
27 |
220 |
1721 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
1,3,5-triazines |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Adrenergic beta agonist |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Alkaloid |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Alkanes |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Alkyl chlorides |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
5.5034107 |
1.0000000 |
Alpha-halocarboxylic acids and derivatives |
0 |
7 |
221 |
1741 |
| 1.0000000 |
0.0000000 |
0.0000000 |
6.7380194 |
1.0000000 |
Androgen |
0 |
6 |
221 |
1742 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Androgen antagonist |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Androgen nonsteroidal antagonist |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Anesthetic |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
8.6580069 |
1.0000000 |
Anisoles |
0 |
5 |
221 |
1743 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Anthracenes |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Anthraquinones |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Antibiotic |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Aromatase inhibitor |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
5.5034107 |
1.0000000 |
Aromatic oil |
0 |
7 |
221 |
1741 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Benzenesulfonyl compounds |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Benzoic acid |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
5.5034107 |
1.0000000 |
Benzophenones |
0 |
7 |
221 |
1741 |
| 1.0000000 |
0.0000000 |
0.0000000 |
6.7380194 |
1.0000000 |
Benzothiazoles |
0 |
6 |
221 |
1742 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Benzyloxycarbonyls |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
5.5034107 |
1.0000000 |
Cannabinoid receptor antagonist |
0 |
7 |
221 |
1741 |
| 1.0000000 |
0.0000000 |
0.0000000 |
6.7380194 |
1.0000000 |
Carbohydrates and carbohydrate conjugates |
0 |
6 |
221 |
1742 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Chlorohydrins |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Cinnamic acids and derivatives |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Corticosteroid |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
5.5034107 |
1.0000000 |
Coumarin |
0 |
7 |
221 |
1741 |
| 0.6237743 |
0.0000000 |
0.0000000 |
3.1560268 |
1.0000000 |
Cresols |
0 |
11 |
221 |
1737 |
| 1.0000000 |
0.0000000 |
0.0000000 |
8.6580069 |
1.0000000 |
Cumenes |
0 |
5 |
221 |
1743 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Depsides and depsidones |
0 |
3 |
221 |
1745 |
| 0.3990497 |
0.0000000 |
0.0000000 |
2.2046417 |
1.0000000 |
Dicarboxylic acids and derivatives |
0 |
15 |
221 |
1733 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
DNA synthesis inhibitor |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Dopamine receptor agonist |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
5.5034107 |
1.0000000 |
Estrogen |
0 |
7 |
221 |
1741 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Fatty alcohol esters |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Fibrate |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Fungicide Benzimidazole Cytoskeleton and motor protein
inhibitor |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Fungicide Dicarboximide Signal Transduction |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Fungicide Imidazole Sterol Biosynthesis in
Membranes |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Fungicide Phenylbenzamide Respiration |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Fungicide Phthalimide Multi-site activity |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Fungicide Polychloroaromatic Lipid Synthesis or
Transport / Membrane Integrity or Function |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Fungicide Thiocarbamate Multi-site activity |
0 |
4 |
221 |
1744 |
| 0.6089194 |
0.0000000 |
0.0000000 |
4.6456988 |
1.0000000 |
Gamma butyrolactones |
0 |
8 |
221 |
1740 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Glycogen phosphorylase inhibitor |
0 |
3 |
221 |
1745 |
| 0.2506343 |
0.0000000 |
0.0000000 |
1.7959844 |
1.0000000 |
Halobenzenes |
0 |
18 |
221 |
1730 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Halopyridines |
0 |
4 |
221 |
1744 |
| 0.6093931 |
0.0000000 |
0.0000000 |
4.0164868 |
1.0000000 |
Herbicide Aryloxyphenoxypropionic Acetyl CoA
carboxylase inhibitor |
0 |
9 |
221 |
1739 |
| 0.6089194 |
0.0000000 |
0.0000000 |
4.6456988 |
1.0000000 |
Herbicide Chloroacetamide Very Long-Chain Fatty Acid
Synthesis inhibitor |
0 |
8 |
221 |
1740 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Herbicide Cyclohexanedione oxime Acetyl CoA carboxylase
inhibitor |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
8.6580069 |
1.0000000 |
Herbicide Diphenyl ether Protoporphyrinogen Oxidase
inhibitor |
0 |
5 |
221 |
1743 |
| 1.0000000 |
0.0000000 |
0.0000000 |
6.7380194 |
1.0000000 |
Herbicide Imidazolinone Acetolactate synthase
inhibitor |
0 |
6 |
221 |
1742 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Herbicide N-Phenylimide Protoporphyrinogen Oxidase
inhibitor |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Herbicide Phenoxyacetic Auxin mimic |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
8.6580069 |
1.0000000 |
Herbicide Phenylurea Inhbition of photosynthesis at
PSll |
0 |
5 |
221 |
1743 |
| 0.6089194 |
0.0000000 |
0.0000000 |
4.6456988 |
1.0000000 |
Herbicide Thiocarbamate Very Long-Chain Fatty Acid
Synthesis inhibitor |
0 |
8 |
221 |
1740 |
| 0.6089194 |
0.0000000 |
0.0000000 |
4.6456988 |
1.0000000 |
Herbicide Triazine Inhbition of photosynthesis at
PSll |
0 |
8 |
221 |
1740 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
HMGCoA inhibitor |
0 |
4 |
221 |
1744 |
| 0.3820522 |
0.0000000 |
0.0000000 |
2.8497280 |
1.0000000 |
Imidazolidines |
0 |
12 |
221 |
1736 |
| 0.6237743 |
0.0000000 |
0.0000000 |
3.1560268 |
1.0000000 |
Insecticide Aliphatic organothiophosphate AChE
Inhibitor |
0 |
11 |
221 |
1737 |
| 0.3990497 |
0.0000000 |
0.0000000 |
2.2046417 |
1.0000000 |
Insecticide Aryl organothiophosphate AChE
Inhibitor |
0 |
15 |
221 |
1733 |
| 1.0000000 |
0.0000000 |
0.0000000 |
8.6580069 |
1.0000000 |
Insecticide Arylalkyl organothiophosphate AChE
Inhibitor |
0 |
5 |
221 |
1743 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Insecticide Benzoylurea Chitin biosynthesis
inhibitor |
0 |
3 |
221 |
1745 |
| 0.3834890 |
0.0000000 |
0.0000000 |
2.5969826 |
1.0000000 |
Insecticide Carbamate AChE Inhibitor |
0 |
13 |
221 |
1735 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Insecticide Diacylhydrazine Ecdysone receptor
agonist |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Insecticide Nitroguanidine NACHR Competative
Modulator |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
6.7380194 |
1.0000000 |
Insecticide Organophosphate AChE Inhibitor |
0 |
6 |
221 |
1742 |
| 1.0000000 |
0.0000000 |
0.0000000 |
8.6580069 |
1.0000000 |
Insecticide Phosphoramidate AChE Inhibitor |
0 |
5 |
221 |
1743 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Kinase inhibitor |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Methoxybenzenes |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
8.6580069 |
1.0000000 |
Methoxyphenols |
0 |
5 |
221 |
1743 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Neurokinin receptor antagonist |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Nitrophenols |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Organic carbonic acids and derivatives |
0 |
3 |
221 |
1745 |
| 0.6089194 |
0.0000000 |
0.0000000 |
4.6456988 |
1.0000000 |
Organic cyanides |
0 |
8 |
221 |
1740 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Organic metalloid salts |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Organic nitro compounds |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Organic nitroso compounds |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Organobromides |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Organometallic Hg |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
5.5034107 |
1.0000000 |
Organometallic Sn |
0 |
7 |
221 |
1741 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Organonitrogen compounds |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Organosulfonic acids and derivatives |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Phenanthrenes and derivatives |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
5.5034107 |
1.0000000 |
Phenol ethers |
0 |
7 |
221 |
1741 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Phenoxy compounds |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
5.5034107 |
1.0000000 |
Phenoxyacetic acid derivatives |
0 |
7 |
221 |
1741 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Phenylhydrazines |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
8.6580069 |
1.0000000 |
Phosphodiesterase inhibitor |
0 |
5 |
221 |
1743 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Phosphonic acid diesters |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
5.5034107 |
1.0000000 |
Progestogen |
0 |
7 |
221 |
1741 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Pyranones and derivatives |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Pyrazoles |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Pyridinecarboxylic acids and derivatives |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Retinoid |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Serotonin receptor antagonist |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
6.7380194 |
1.0000000 |
Silicon PFASs |
0 |
6 |
221 |
1742 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Sodium channel inhibitor |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Tetracarboxylic acids and derivatives |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
12.0179052 |
1.0000000 |
Thioureas |
0 |
4 |
221 |
1744 |
| 1.0000000 |
0.0000000 |
0.0000000 |
8.6580069 |
1.0000000 |
Triazinones |
0 |
5 |
221 |
1743 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Vinyl chlorides |
0 |
3 |
221 |
1745 |
| 1.0000000 |
0.0000000 |
0.0000000 |
19.1923382 |
1.0000000 |
Xylenes |
0 |
3 |
221 |
1745 |
Supplemental File 2
# output as Excel table with tabs
names(res) <- aenm.abbrevs
res$Classifications = classified_dt
write.xlsx(res, file = "./tables/Supp2_Class_Annotations&Enrichment_AllResults.xlsx")
Table 5 of Truong et al.
sig.classes <- lapply(res[aenm.abbrevs], function(df) {
sig <- df %>%
filter(padj < 0.05 & (Odds_Ratio > 3 | Odds_Ratio < 1/3)) %>%
select(Pval, padj, Odds_Ratio, Lower, Upper, group, `Actives in group`, `Inactives in group`)
})
names(sig.classes) <- aenm.abbrevs
add.assay <- Map(function(df, name) {
df$assay <- name
df <- df[, c("assay", colnames(df)[colnames(df) != "assay"])]
return(df)
}, sig.classes, names(sig.classes))
tb.paper <- bind_rows(add.assay)
# report pvalues with 2 sigfigs
tb.paper[, c("Pval", "padj")] <- signif(tb.paper[, c("Pval", "padj")], digits = 2)
# round other numerical values to 2 digits after decimal pt
tb.paper[, c("Odds_Ratio", "Lower", "Upper")] <- round(tb.paper[, c("Odds_Ratio", "Lower", "Upper")], digits = 2)
kable(tb.paper, caption = "Summary of Significant Results across all Targets")
Summary of Significant Results across all Targets
| DIO1 |
2.3e-05 |
0.0034 |
42.71 |
5.15 |
1950.44 |
Estrogen flavonoid |
6 |
1 |
| DIO1 |
3.9e-05 |
0.0034 |
16.68 |
3.78 |
100.72 |
Quaternary ammonium salts |
7 |
3 |
| DIO1 |
8.3e-05 |
0.0048 |
21.36 |
3.79 |
216.95 |
Herbicide Chloroacetamide Very Long-Chain Fatty Acid
Synthesis inhibitor |
6 |
2 |
| DIO1 |
5.0e-04 |
0.0220 |
10.67 |
2.51 |
51.83 |
Estrogen nonsteroidal |
6 |
4 |
| DIO1 |
1.1e-03 |
0.0320 |
28.24 |
2.78 |
1384.87 |
Antibiotic polyketide |
4 |
1 |
| DIO1 |
1.1e-03 |
0.0320 |
28.24 |
2.78 |
1384.87 |
Insecticide Arylalkyl organothiophosphate AChE
Inhibitor |
4 |
1 |
| DIO1 |
2.0e-03 |
0.0430 |
Inf |
2.90 |
Inf |
Aryl chlorides |
3 |
0 |
| DIO1 |
2.0e-03 |
0.0430 |
Inf |
2.90 |
Inf |
Fungicide Phthalimide Multi-site activity |
3 |
0 |
| DIO2 |
2.4e-05 |
0.0021 |
35.54 |
4.54 |
1591.59 |
Herbicide Chloroacetamide Very Long-Chain Fatty Acid
Synthesis inhibitor |
7 |
1 |
| DIO2 |
1.9e-05 |
0.0021 |
20.35 |
4.04 |
197.16 |
Estrogen nonsteroidal |
8 |
2 |
| DIO2 |
2.6e-04 |
0.0150 |
11.83 |
2.68 |
71.28 |
Quaternary ammonium salts |
7 |
3 |
| DIO2 |
6.2e-04 |
0.0270 |
8.87 |
2.24 |
41.57 |
Bisphenol |
7 |
4 |
| DIO3 |
2.6e-05 |
0.0023 |
35.02 |
4.47 |
1568.38 |
Herbicide Chloroacetamide Very Long-Chain Fatty Acid
Synthesis inhibitor |
7 |
1 |
| DIO3 |
2.6e-05 |
0.0023 |
35.02 |
4.47 |
1568.38 |
Herbicide Triazine Inhbition of photosynthesis at
PSll |
7 |
1 |
| DIO3 |
2.8e-04 |
0.0160 |
11.66 |
2.64 |
70.19 |
Quaternary ammonium salts |
7 |
3 |
| DIO3 |
6.6e-04 |
0.0290 |
8.74 |
2.21 |
40.99 |
Bisphenol |
7 |
4 |
| IYD |
6.1e-06 |
0.0011 |
28.46 |
5.37 |
280.64 |
Insecticide Chlorinated cyclodiene GABA-gated chloride
channel blocker |
7 |
2 |
| IYD |
2.3e-05 |
0.0020 |
5.39 |
2.43 |
11.59 |
PFAAs |
13 |
20 |
| IYD |
1.2e-04 |
0.0069 |
16.19 |
3.43 |
100.84 |
Quaternary ammonium salts |
6 |
3 |
| IYD |
5.3e-04 |
0.0230 |
9.70 |
2.45 |
40.59 |
Bisphenol |
6 |
5 |
| IYD |
9.6e-04 |
0.0340 |
8.09 |
2.14 |
30.54 |
1-hydroxy-2-unsubstituted benzenoids |
6 |
6 |
Hits by Target
# organize based on odds ratios
inf.or <- c("Aryl chlorides", "Fungicide Phthalimide Multi-site activity")
sig.or <- c("Quaternary ammonium salts", "Herbicide Chloroacetamide Very Long-Chain Fatty Acid Synthesis inhibitor",
"Estrogen nonsteroidal", "Bisphenol",
"Estrogen flavonoid", "Antibiotic polyketide",
"Insecticide Arylalkyl organothiophosphate AChE Inhibitor",
"Herbicide Triazine Inhbition of photosynthesis at PSll",
"Insecticide Chlorinated cyclodiene GABA-gated chloride channel blocker", "PFAAs",
"1-hydroxy-2-unsubstituted benzenoids")
# helper function to draw the Venn Diagram for an input class
# this only counts chemicals that were uniformly tested across all 4 targets
#' @hitc.class.dat is a dataframe or (data.table) with columns for DTXSID, classifications, aenm, and hitc
#' @class_var is the name (of character type) of the column corresponding to classifications
display_venn <- function(class, hitc.class.dat, class_var) {
merged_datw <- dcast(hitc.class.dat, as.formula(paste("dsstox_substance_id +", class_var, "~ aenm")),
value.var = 'hitc')
setDT(merged_datw)
merged_datw$name <- classified_dt$name[match(merged_datw$dsstox_substance_id, classified_dt$dsstox_substance_id)]
colnames(merged_datw)[colnames(merged_datw)%in% h.deiod.aenm] <- aenm.abbrevs
merged_datw[, total_hits := DIO1 + DIO2 + DIO3 + IYD]
merged_datw.tested4x <- merged_datw[complete.cases(merged_datw)]
class_dat <- merged_datw.tested4x[get(class_var) == class]
hit.freqs <- table(class_dat$total_hits)
list_venn <- list(DIO1 = class_dat[DIO1 == 1, name],
DIO2 = class_dat[DIO2 == 1, name],
DIO3 = class_dat[DIO3 == 1, name],
IYD = class_dat[IYD == 1, name])
venn_obj <- ggvenn(list_venn,
show_percentage = FALSE,
fill_color = c("#0073C2FF", "#EFC000FF", "#868686FF", "#CD534CFF"),
text_size = 6) +
annotate("text", x = 2, y = -0.5, label = ifelse(!is.na(hit.freqs["0"]), hit.freqs["0"], ""),
size = 6)
return(venn_obj)
}
Odds Ratio == Inf
merged_dat.sel <- merge.data.table(long_hitc_final,
classified_dt[,.(dsstox_substance_id,name,class_type,chosen_class)],
by = c("dsstox_substance_id"),
all.x = T)
infor_list <- lapply(inf.or, display_venn, hitc.class.dat = merged_dat, class_var = "chosen_class")
names(infor_list) <- inf.or
# combine the plots into one figure
ggarrange(infor_list$`Aryl chlorides`, infor_list$`Fungicide Phthalimide Multi-site activity`,
labels = names(infor_list),
font.label = list(size = 18),
hjust = -0.25,
label.y = 0.8,
nrow = 1, ncol = 2)

Odds Ratio > 3
sigor_list <- lapply(sig.or, display_venn, hitc.class.dat = merged_dat, class_var = "chosen_class")
names(sigor_list) <- sig.or
sig.class.labels <- names(sigor_list)
# combine the plots into one figure
ggarrange(plotlist = sigor_list,
labels = sig.class.labels,
label.y = 0.97,
label.x = c(0, -0.20, 0.05, 0.10, 0.05, 0, -0.10, -0.08, -0.15, 0.15, -0.05),
hjust = -0.25,
nrow = 6, ncol = 2)

Color/Spectral
Interference
We wish to examine whether there is enriched activity (or inactivity)
for specific groups of colored substances (e.g. C.I., FD&C, D&C,
based on the specific color).
Colors vs. non-colors
Color breakdown in the DIO/IYD testing library.
is_color <- grepl("\\w+\\s(red|orange|yellow|green|blue|violet|black)\\s*\\w*", classified_dt$name, ignore.case = T)
classified_dt[!is_color, main_class := chosen_class]
classified_dt[is_color, main_class := "Colors"]
classified_dt[, new_class := chosen_class]
all_colors <- c("Red", "Orange", "Yellow", "Green", "Blue", "Violet", "Black")
for(k in seq_along(all_colors)) {
classified_dt$new_class[which(grepl(paste0("\\w+\\s(", all_colors[k], ")\\s*\\w*"), classified_dt$name, ignore.case = T))] = all_colors[k]
}
# how many of each specific color
classified_dt[main_class == "Colors", .N, by = .(main_class, new_class)]
M.class2 <- as.data.frame.matrix(table(classified_dt$dsstox_substance_id,
classified_dt$main_class))
res2 <- RunFisherTests(M.hitc2, M.class2[, "Colors", drop = FALSE], "group")
names(res2) <- aenm.abbrevs
res2 <- Map(function(df, name) {
df$assay <- name
df <- df[, c("assay", colnames(df)[colnames(df) != "assay"])]
return(df)
}, res2, names(res2))
all_res <- bind_rows(res2)
Results for colors vs. non-colors
For all assays
| DIO1 |
0.2678900 |
1.690450 |
0.5613094 |
4.278143 |
0.2678900 |
Colors |
6 |
25 |
240 |
1691 |
| DIO2 |
0.0007306 |
3.701625 |
1.6494181 |
8.082131 |
0.0007306 |
Colors |
13 |
18 |
315 |
1616 |
| DIO3 |
0.0029699 |
3.177040 |
1.3917025 |
6.972719 |
0.0029699 |
Colors |
12 |
19 |
320 |
1611 |
| IYD |
0.0000067 |
6.353009 |
2.7948141 |
14.119985 |
0.0000067 |
Colors |
13 |
17 |
208 |
1731 |


Venn Diagrams show results before and after applying a “selectivity”
filter.
Color-specific classes
M.class3 <- as.data.frame.matrix(table(classified_dt$dsstox_substance_id,
classified_dt$new_class))
res3 <- RunFisherTests(M.hitc2, M.class3[, all_colors], "group")
names(res3) <- aenm.abbrevs
DIO1
For DIO1
| 0.1671538 |
3.5045293 |
0.3154710 |
24.601313 |
0.6686153 |
Orange |
2 |
4 |
244 |
1712 |
| 0.4885849 |
1.7463273 |
0.0353301 |
17.735712 |
0.9771698 |
Blue |
1 |
4 |
245 |
1712 |
| 1.0000000 |
1.1631568 |
0.0251881 |
9.649539 |
1.0000000 |
Red |
1 |
6 |
245 |
1710 |
| 1.0000000 |
0.9965032 |
0.0220218 |
7.810076 |
1.0000000 |
Yellow |
1 |
7 |
245 |
1709 |
DIO2
For DIO2
| 0.0355920 |
7.520028 |
0.8579640 |
90.49250 |
0.1423681 |
Blue |
3 |
2 |
325 |
1632 |
| 0.0961341 |
3.757931 |
0.5479218 |
22.32509 |
0.1805402 |
Red |
3 |
4 |
325 |
1630 |
| 0.1354052 |
3.005085 |
0.4643878 |
15.52862 |
0.1805402 |
Yellow |
3 |
5 |
325 |
1629 |
| 0.2643525 |
2.498471 |
0.2251265 |
17.51444 |
0.2643525 |
Orange |
2 |
4 |
326 |
1630 |
DIO3
For DIO3
| 0.0644797 |
4.939448 |
0.6586628 |
37.039787 |
0.1980649 |
Orange |
3 |
3 |
329 |
1627 |
| 0.0990325 |
3.703190 |
0.5399719 |
21.998725 |
0.1980649 |
Red |
3 |
4 |
329 |
1626 |
| 0.2010154 |
3.284110 |
0.2733031 |
28.790320 |
0.2680205 |
Blue |
2 |
3 |
330 |
1627 |
| 0.6297011 |
1.639916 |
0.1611829 |
9.222986 |
0.6297011 |
Yellow |
2 |
6 |
330 |
1624 |
IYD
For IYD
| 0.0002965 |
20.142792 |
3.2738241 |
212.224944 |
0.0011859 |
Red |
5 |
2 |
216 |
1746 |
| 0.0019318 |
16.046253 |
2.2845934 |
178.150291 |
0.0038636 |
Blue |
4 |
2 |
217 |
1746 |
| 0.0997871 |
5.304231 |
0.4407893 |
46.544510 |
0.1330495 |
Orange |
2 |
3 |
219 |
1745 |
| 1.0000000 |
0.000000 |
0.0000000 |
5.503411 |
1.0000000 |
Yellow |
0 |
7 |
221 |
1741 |
sig.colors <- c("Red", "Blue")
new.merged.colors2 <- merge.data.table(long_hitc_final,
classified_dt[, .(dsstox_substance_id,class_type,new_class)],
by = c("dsstox_substance_id"),
all.x = T)
new.merged.colors2.sel <- merge.data.table(long_hitc_final2,
classified_dt[, .(dsstox_substance_id,class_type,new_class)],
by = c("dsstox_substance_id"),
all.x = T)
# before selectivity filter
sig.iyd.colors <- lapply(sig.colors, display_venn, hitc.class.dat = new.merged.colors2, class_var = "new_class")
names(sig.iyd.colors) <- sig.colors
# combine the plots into one figure
ggarrange(plotlist = sig.iyd.colors,
labels = names(sig.iyd.colors),
font.label = list(size = 20),
nrow = 1, ncol = 2)

# after selectivity filter
sig.iyd.colors2 <- lapply(sig.colors, display_venn, hitc.class.dat = new.merged.colors2.sel, class_var = "new_class")
names(sig.iyd.colors2) <- sig.colors
# combine the plots into one figure
ggarrange(plotlist = sig.iyd.colors2,
labels = names(sig.iyd.colors2),
font.label = list(size = 20),
nrow = 1, ncol = 2)

Venn Diagrams show results before and after applying a “selectivity”
filter.
Registered classes
classified_dt[, new_class := chosen_class]
classified_dt[grep("^[F]*D&C", classified_dt$name),
new_class := "(F)D&C"]
classified_dt[grep("C.I.", classified_dt$name), new_class := "C.I."]
M.class4 <- as.data.frame.matrix(table(classified_dt$dsstox_substance_id,
classified_dt$new_class))
res4 <- RunFisherTests(M.hitc2, M.class4[, c("(F)D&C", "C.I.")], "group")
names(res4) <- aenm.abbrevs
DIO1
DIO1: For registered classes
| 0.3311025 |
3.494327 |
0.0590515 |
67.456250 |
0.345855 |
(F)D&C |
1 |
2 |
245 |
1714 |
| 0.3458550 |
1.558808 |
0.3805507 |
4.786131 |
0.345855 |
C.I. |
4 |
18 |
242 |
1698 |
DIO2
DIO2: For registered classes
| 0.4225349 |
2.493889 |
0.0421695 |
48.025744 |
0.4225349 |
(F)D&C |
1 |
2 |
327 |
1632 |
| 0.2429139 |
1.883513 |
0.5989874 |
5.115433 |
0.4225349 |
C.I. |
6 |
16 |
322 |
1618 |
DIO3
DIO3: For registered classes
| 0.0802724 |
2.317707 |
0.7929122 |
6.096793 |
0.1605447 |
C.I. |
7 |
15 |
325 |
1615 |
| 0.4267680 |
2.457913 |
0.0415593 |
47.330155 |
0.4267680 |
(F)D&C |
1 |
2 |
331 |
1628 |
IYD
IYD: For registered classes
| 0.0348474 |
15.909106 |
0.8250675 |
935.453717 |
0.0348474 |
(F)D&C |
2 |
1 |
219 |
1747 |
| 0.0186756 |
3.453165 |
1.0759729 |
9.689231 |
0.0348474 |
C.I. |
6 |
14 |
215 |
1734 |


Venn Diagrams show results before and after applying a “selectivity”
filter.
ToxPrint Enrichment
load ToxPrints
toxprints <- fread("./data/DIO_IYD_testlib_invitrodb_v3_5_input_toxprints.csv")
# how many chems don't have ToxPrints?
head(toxprints[cid == ""])
nrow(toxprints[cid == ""])
## [1] 82
82 chemicals did not have ToxPrints because they were either UVCBs or
Markush structures.
run tests
tp.res <- RunFisherTests(M.hitc.tp, M.chemotype, "group")
significant for DIO1
For DIO1
| 0.0000003 |
6.9669239 |
3.2687022 |
14.7167791 |
0.0000514 |
bond:CX_halide_alkyl-F_perfluoro_octyl |
16 |
18 |
209 |
1641 |
| 0.0000002 |
3.4984119 |
2.1773331 |
5.5215907 |
0.0000514 |
chain:alkaneLinear_octyl_C8 |
32 |
75 |
193 |
1584 |
| 0.0000020 |
5.6873891 |
2.7449749 |
11.5462980 |
0.0001397 |
chain:alkaneLinear_dodedyl_C12 |
16 |
22 |
209 |
1637 |
| 0.0000021 |
3.9012815 |
2.2114203 |
6.7149118 |
0.0001397 |
bond:S~N_generic |
23 |
47 |
202 |
1612 |
| 0.0000128 |
3.0928471 |
1.8599708 |
5.0219248 |
0.0006373 |
bond:CS_sulfide |
27 |
70 |
198 |
1589 |
| 0.0000234 |
Inf |
6.8428548 |
Inf |
0.0010354 |
bond:CC(=O)C_ketone_alkene_cyclic_3-en-1-one |
5 |
0 |
220 |
1659 |
| 0.0000278 |
17.6687140 |
3.9985962 |
106.8452637 |
0.0011075 |
ring:hetero_[6_6]O_benzopyrone(1_4-) |
7 |
3 |
218 |
1656 |
| 0.0000407 |
3.7054775 |
1.9526794 |
6.7980594 |
0.0014777 |
chain:alkaneLinear_decyl_C10 |
18 |
38 |
207 |
1621 |
| 0.0000458 |
5.0181293 |
2.2586326 |
10.7814549 |
0.0015241 |
bond:C(Z)C~Q_a-halocarbonyl |
13 |
20 |
212 |
1639 |
| 0.0000780 |
7.6238012 |
2.6496526 |
21.9361668 |
0.0023944 |
bond:COH_alcohol_alkene_cyclic |
9 |
9 |
216 |
1650 |
| 0.0001330 |
6.8576442 |
2.4360529 |
19.0101566 |
0.0035369 |
bond:COH_alcohol_alkene |
9 |
10 |
216 |
1649 |
| 0.0001330 |
6.8576442 |
2.4360529 |
19.0101566 |
0.0035369 |
chain:alkaneLinear_tetradecyl_C14 |
9 |
10 |
216 |
1649 |
| 0.0001818 |
3.1887244 |
1.7006498 |
5.7586006 |
0.0045340 |
bond:CC(=O)C_ketone_aromatic_aliphatic |
18 |
44 |
207 |
1615 |
| 0.0005295 |
4.2075966 |
1.7947711 |
9.3625444 |
0.0111188 |
chain:alkeneLinear_mono-ene_2-hexene |
11 |
20 |
214 |
1639 |
| 0.0006106 |
0.2546282 |
0.0804518 |
0.6190398 |
0.0121817 |
bond:COH_alcohol_pri-alkyl |
5 |
136 |
220 |
1523 |
| 0.0009620 |
12.5130686 |
2.4156834 |
81.1098542 |
0.0159968 |
chain:alkeneLinear_diene_1_3-butene |
5 |
3 |
220 |
1656 |
| 0.0009620 |
12.5130686 |
2.4156834 |
81.1098542 |
0.0159968 |
chain:aromaticAlkane_Ph-C6 |
5 |
3 |
220 |
1656 |
| 0.0011563 |
3.0760336 |
1.5030017 |
5.9793331 |
0.0177449 |
chain:alkeneLinear_mono-ene_ethylene |
14 |
35 |
211 |
1624 |
| 0.0012792 |
5.0526836 |
1.7704970 |
13.6213554 |
0.0189035 |
bond:COC_ether_alkenyl |
8 |
12 |
217 |
1647 |
| 0.0020777 |
3.1636597 |
1.4476363 |
6.5077946 |
0.0259066 |
chain:alkeneLinear_diene_1_2-butene |
12 |
29 |
213 |
1630 |
| 0.0021747 |
3.3561406 |
1.4687740 |
7.1928148 |
0.0262943 |
bond:P~S_generic |
11 |
25 |
214 |
1634 |
| 0.0035329 |
7.5035291 |
1.7122854 |
32.8867893 |
0.0369759 |
bond:quatN_alkyl_acyclic |
5 |
5 |
220 |
1654 |
| 0.0035580 |
5.6451779 |
1.5985659 |
18.7493122 |
0.0369759 |
bond:P=O_phosphate_thioate |
6 |
8 |
219 |
1651 |
| 0.0036142 |
4.0362527 |
1.4639427 |
10.2827353 |
0.0369759 |
ring:hetero_[6_6]_O_benzopyran |
8 |
15 |
217 |
1644 |
DIO2
For DIO2
| 0.0000000 |
3.8791047 |
2.7102386 |
5.5241299 |
0.0000000 |
chain:alkeneLinear_mono-ene_ethylene_generic |
64 |
102 |
239 |
1479 |
| 0.0000000 |
8.2583641 |
4.2222558 |
16.5282448 |
0.0000000 |
chain:alkeneLinear_diene_1_2-butene |
25 |
17 |
278 |
1564 |
| 0.0000000 |
7.3806821 |
3.8454275 |
14.3890051 |
0.0000000 |
chain:alkeneLinear_mono-ene_allyl |
25 |
19 |
278 |
1562 |
| 0.0000000 |
6.6162143 |
3.5945830 |
12.2726339 |
0.0000000 |
chain:alkeneLinear_mono-ene_ethylene |
27 |
23 |
276 |
1558 |
| 0.0000000 |
8.0202751 |
3.9998120 |
16.4658296 |
0.0000001 |
chain:aromaticAlkene_Ph-C2_acyclic_generic |
23 |
16 |
280 |
1565 |
| 0.0000000 |
10.0682544 |
4.5406267 |
23.5249928 |
0.0000001 |
chain:alkeneLinear_mono-ene_2-hexene |
20 |
11 |
283 |
1570 |
| 0.0000001 |
3.2840940 |
2.1091317 |
5.0572028 |
0.0000058 |
chain:alkaneLinear_octyl_C8 |
39 |
68 |
264 |
1513 |
| 0.0000001 |
5.5403773 |
2.8831734 |
10.6483908 |
0.0000061 |
chain:alkeneBranch_mono-ene_2-butene |
22 |
22 |
281 |
1559 |
| 0.0000002 |
7.0575868 |
3.2746823 |
15.5153426 |
0.0000079 |
chain:aromaticAlkene_Ph-C2 |
18 |
14 |
285 |
1567 |
| 0.0000009 |
5.4924565 |
2.7144441 |
11.1123079 |
0.0000371 |
chain:alkaneLinear_dodedyl_C12 |
19 |
19 |
284 |
1562 |
| 0.0000058 |
3.4362598 |
1.9876198 |
5.8443342 |
0.0001916 |
chain:aromaticAlkane_Ar-C-Ar |
26 |
42 |
277 |
1539 |
| 0.0000190 |
4.8349690 |
2.2774124 |
10.1787384 |
0.0005411 |
bond:CX_halide_alkyl-F_perfluoro_octyl |
16 |
18 |
287 |
1563 |
| 0.0000190 |
3.5589012 |
1.9517783 |
6.3703069 |
0.0005411 |
chain:alkaneLinear_decyl_C10 |
22 |
34 |
281 |
1547 |
| 0.0000352 |
7.3946512 |
2.6829540 |
21.3689856 |
0.0009374 |
chain:alkaneLinear_tetradecyl_C14 |
11 |
8 |
292 |
1573 |
| 0.0000583 |
4.5174117 |
2.0930704 |
9.6143457 |
0.0013681 |
bond:C(Z)C~Q_a-halocarbonyl |
15 |
18 |
288 |
1563 |
| 0.0000622 |
3.1618973 |
1.7775869 |
5.5076528 |
0.0013796 |
chain:aromaticAlkane_Ph-C1-Ph |
23 |
40 |
280 |
1541 |
| 0.0001312 |
8.0226137 |
2.5280844 |
27.5934363 |
0.0026167 |
chain:aromaticAlkene_Ph-C2_styrene |
9 |
6 |
294 |
1575 |
| 0.0003474 |
15.9139244 |
2.8280562 |
161.7999170 |
0.0057755 |
chain:alkeneLinear_diene_1_3-butene |
6 |
2 |
297 |
1579 |
| 0.0006580 |
Inf |
3.4665591 |
Inf |
0.0100971 |
chain:alkeneLinear_diene_1_4-diene |
4 |
0 |
299 |
1581 |
| 0.0025919 |
0.0000000 |
0.0000000 |
0.5229921 |
0.0287271 |
chain:oxy-alkaneLinear_ethyleneOxide_EO1 |
0 |
38 |
303 |
1543 |
| 0.0028712 |
21.0798358 |
2.0770524 |
1035.1553444 |
0.0293747 |
chain:aromaticAlkane_Ph-C8 |
4 |
1 |
299 |
1580 |
| 0.0028712 |
21.0798358 |
2.0770524 |
1035.1553444 |
0.0293747 |
ring:hetero_[5]_N_O_oxazole |
4 |
1 |
299 |
1580 |
| 0.0041254 |
Inf |
2.1644404 |
Inf |
0.0299278 |
bond:metal_group_III_other_generic_oxy |
3 |
0 |
300 |
1581 |
| 0.0041254 |
Inf |
2.1644404 |
Inf |
0.0299278 |
bond:metal_group_III_other_Sn_oxy |
3 |
0 |
300 |
1581 |
| 0.0038371 |
8.8077550 |
1.7036013 |
57.0336927 |
0.0299278 |
atom:element_metal_poor_metal |
5 |
3 |
298 |
1578 |
| 0.0038371 |
8.8077550 |
1.7036013 |
57.0336927 |
0.0299278 |
bond:metal_group_III_other_generic |
5 |
3 |
298 |
1578 |
| 0.0038371 |
8.8077550 |
1.7036013 |
57.0336927 |
0.0299278 |
bond:metal_group_III_other_Sn_generic |
5 |
3 |
298 |
1578 |
| 0.0038371 |
8.8077550 |
1.7036013 |
57.0336927 |
0.0299278 |
bond:metal_group_III_other_Sn_organo |
5 |
3 |
298 |
1578 |
| 0.0038371 |
8.8077550 |
1.7036013 |
57.0336927 |
0.0299278 |
chain:aromaticAlkane_Ph-C6 |
5 |
3 |
298 |
1578 |
| 0.0037180 |
6.3579572 |
1.6052026 |
26.5197275 |
0.0299278 |
bond:C=N_imine_C(connect_H_gt_0) |
6 |
5 |
297 |
1576 |
| 0.0052633 |
0.1879874 |
0.0220827 |
0.7196057 |
0.0355943 |
bond:NC=O_urea_generic |
2 |
54 |
301 |
1527 |
| 0.0060654 |
0.0000000 |
0.0000000 |
0.6292167 |
0.0396738 |
ring:hetero_[6]_Z_1_3_5- |
0 |
32 |
303 |
1549 |
| 0.0075062 |
6.6045819 |
1.4125828 |
33.4729929 |
0.0467966 |
chain:alkaneLinear_hexadecyl_C16 |
5 |
4 |
298 |
1577 |
DIO3
For DIO3
| 0.0000000 |
9.979855 |
5.049863 |
20.4549217 |
0.0000000 |
chain:alkeneLinear_diene_1_2-butene |
27 |
15 |
281 |
1561 |
| 0.0000000 |
9.730911 |
5.011287 |
19.5230411 |
0.0000000 |
chain:alkeneLinear_mono-ene_allyl |
28 |
16 |
280 |
1560 |
| 0.0000000 |
8.380412 |
4.531345 |
15.8093851 |
0.0000000 |
chain:alkeneLinear_mono-ene_ethylene |
30 |
20 |
278 |
1556 |
| 0.0000000 |
3.563973 |
2.486190 |
5.0811820 |
0.0000000 |
chain:alkeneLinear_mono-ene_ethylene_generic |
62 |
104 |
246 |
1472 |
| 0.0000000 |
9.410691 |
4.611044 |
19.9305420 |
0.0000000 |
chain:alkaneLinear_dodedyl_C12 |
24 |
14 |
284 |
1562 |
| 0.0000000 |
3.829697 |
2.482839 |
5.8620383 |
0.0000001 |
chain:alkaneLinear_octyl_C8 |
43 |
64 |
265 |
1512 |
| 0.0000000 |
4.250222 |
2.641912 |
6.7905069 |
0.0000001 |
chain:alkeneCyclic_ethene_C_(connect_noZ) |
37 |
49 |
271 |
1527 |
| 0.0000000 |
5.521004 |
3.099257 |
9.8370451 |
0.0000001 |
chain:alkaneLinear_decyl_C10 |
28 |
28 |
280 |
1548 |
| 0.0000004 |
5.682822 |
2.839648 |
11.4140247 |
0.0000133 |
chain:aromaticAlkene_Ph-C2_acyclic_generic |
20 |
19 |
288 |
1557 |
| 0.0000008 |
6.507859 |
2.982385 |
14.4385998 |
0.0000277 |
chain:alkeneLinear_mono-ene_2-hexene |
17 |
14 |
291 |
1562 |
| 0.0000023 |
3.359957 |
2.021174 |
5.5083548 |
0.0000714 |
chain:alkeneCyclic_diene_cyclohexene |
30 |
49 |
278 |
1527 |
| 0.0000051 |
9.068142 |
3.260741 |
27.4159650 |
0.0001449 |
chain:alkaneLinear_tetradecyl_C14 |
12 |
7 |
296 |
1569 |
| 0.0000088 |
5.335365 |
2.467222 |
11.5386125 |
0.0002347 |
chain:aromaticAlkene_Ph-C2 |
16 |
16 |
292 |
1560 |
| 0.0000186 |
4.074418 |
2.091517 |
7.8191944 |
0.0004633 |
chain:alkeneBranch_mono-ene_2-butene |
19 |
25 |
289 |
1551 |
| 0.0000203 |
36.548549 |
4.665020 |
1636.6100700 |
0.0004756 |
chain:alkeneLinear_diene_1_3-butene |
7 |
1 |
301 |
1575 |
| 0.0000249 |
3.485457 |
1.911965 |
6.2378162 |
0.0005512 |
bond:CC(=O)C_ketone_alkene_generic |
22 |
34 |
286 |
1542 |
| 0.0000711 |
4.426161 |
2.051136 |
9.4207576 |
0.0013514 |
bond:C(Z)C~Q_a-halocarbonyl |
15 |
18 |
293 |
1558 |
| 0.0001136 |
Inf |
4.731093 |
Inf |
0.0020608 |
bond:CC(=O)C_ketone_alkene_cyclic_3-en-1-one |
5 |
0 |
303 |
1576 |
| 0.0001498 |
7.860822 |
2.478289 |
27.0567197 |
0.0025981 |
chain:aromaticAlkene_Ph-C2_styrene |
9 |
6 |
299 |
1570 |
| 0.0002420 |
5.262442 |
2.048169 |
13.5262546 |
0.0040226 |
bond:C=O_carbonyl_ab-unsaturated_aliphatic_(michael_acceptors) |
11 |
11 |
297 |
1565 |
| 0.0002747 |
5.834320 |
2.110606 |
16.3759101 |
0.0043848 |
ring:hetero_[6]N_triazine(1_3_5-) |
10 |
9 |
298 |
1567 |
| 0.0003075 |
3.898234 |
1.786992 |
8.3032824 |
0.0047195 |
bond:CN_amine_sec-NH_aromatic_aliphatic |
14 |
19 |
294 |
1557 |
| 0.0006275 |
4.447916 |
1.785643 |
10.8762554 |
0.0089419 |
bond:CC(=O)C_ketone_alkene_cyclic_(C6) |
11 |
13 |
297 |
1563 |
| 0.0015337 |
0.000000 |
0.000000 |
0.5127945 |
0.0185440 |
chain:oxy-alkaneLinear_ethyleneOxide_EO1 |
0 |
38 |
308 |
1538 |
| 0.0030590 |
20.668647 |
2.036520 |
1015.0463315 |
0.0332759 |
bond:CS_sulfide_di- |
4 |
1 |
304 |
1575 |
IYD
For IYD
| 0.0000000 |
4.9942140 |
3.3304177 |
7.4245940 |
0.0000000 |
chain:alkaneLinear_hexyl_C6 |
48 |
101 |
151 |
1589 |
| 0.0000000 |
4.9562291 |
3.1227718 |
7.7620942 |
0.0000000 |
chain:alkaneLinear_octyl_C8 |
36 |
72 |
163 |
1618 |
| 0.0000000 |
3.6240711 |
2.5012830 |
5.2048035 |
0.0000000 |
bond:COH_alcohol_aromatic_phenol |
55 |
161 |
144 |
1529 |
| 0.0000000 |
3.5271137 |
2.4363760 |
5.0612674 |
0.0000000 |
bond:COH_alcohol_aromatic |
55 |
165 |
144 |
1525 |
| 0.0000000 |
9.8027077 |
4.8655341 |
19.8175449 |
0.0000000 |
chain:alkaneLinear_dodedyl_C12 |
20 |
19 |
179 |
1671 |
| 0.0000000 |
5.8674615 |
3.2031085 |
10.5518504 |
0.0000009 |
chain:alkaneLinear_decyl_C10 |
22 |
35 |
177 |
1655 |
| 0.0000002 |
14.0262807 |
4.8981213 |
43.2143635 |
0.0000114 |
chain:alkaneLinear_tetradecyl_C14 |
11 |
7 |
188 |
1683 |
| 0.0000004 |
4.7385049 |
2.5987761 |
8.4193362 |
0.0000179 |
chain:aromaticAlkane_Ph-C1-Ph |
21 |
41 |
178 |
1649 |
| 0.0000010 |
61.1914290 |
7.8098323 |
2730.6008204 |
0.0000380 |
chain:aromaticAlkane_Ph-C6 |
7 |
1 |
192 |
1689 |
| 0.0000018 |
4.2114705 |
2.3311105 |
7.3932555 |
0.0000637 |
chain:aromaticAlkane_Ar-C-Ar |
21 |
46 |
178 |
1644 |
| 0.0000119 |
20.4316996 |
4.6182487 |
123.0511490 |
0.0003382 |
bond:CX_halide_alkyl-X_bicyclo[2_2_1]heptene |
7 |
3 |
192 |
1687 |
| 0.0000228 |
11.7242160 |
3.5253028 |
41.4637390 |
0.0005675 |
chain:aromaticAlkane_Ph-C4 |
8 |
6 |
191 |
1684 |
| 0.0000386 |
6.1108167 |
2.5244242 |
14.2660852 |
0.0009071 |
bond:QQ(Q~O_S)_sulfur_oxide |
11 |
16 |
188 |
1674 |
| 0.0000484 |
7.9396561 |
2.8168589 |
22.0472001 |
0.0010725 |
bond:CX_halide_alkenyl-X_dihalo_(1_2-) |
9 |
10 |
190 |
1680 |
| 0.0000910 |
4.8584283 |
2.1547050 |
10.4480707 |
0.0018148 |
bond:CX_halide_alkyl-F_perfluoro_octyl |
12 |
22 |
187 |
1668 |
| 0.0000867 |
3.1408561 |
1.7474562 |
5.4464545 |
0.0018148 |
bond:CX_halide_alkyl-F_perfluoro_hexyl |
20 |
58 |
179 |
1632 |
| 0.0001454 |
3.5128502 |
1.8025456 |
6.5501727 |
0.0026369 |
bond:S(=O)O_sulfonicAcid_generic |
16 |
41 |
183 |
1649 |
| 0.0003470 |
3.0609374 |
1.6195649 |
5.5354168 |
0.0046674 |
bond:S(=O)O_sulfonate |
17 |
50 |
182 |
1640 |
| 0.0004588 |
3.6174435 |
1.7109027 |
7.2369633 |
0.0059047 |
ring:fused_[6_6]_naphthalene |
13 |
32 |
186 |
1658 |
| 0.0005497 |
34.4808487 |
3.3930421 |
1688.9476331 |
0.0062669 |
chain:aromaticAlkane_Ph-C8 |
4 |
1 |
195 |
1689 |
| 0.0005309 |
14.4502204 |
2.7871849 |
93.7818426 |
0.0062669 |
chain:alkaneLinear_hexadecyl_C16 |
5 |
3 |
194 |
1687 |
| 0.0005435 |
5.8462415 |
2.0459610 |
15.7784622 |
0.0062669 |
bond:CX_halide_alkyl-X_tertiary |
8 |
12 |
191 |
1678 |
| 0.0005213 |
3.8044007 |
1.7318354 |
7.8824282 |
0.0062669 |
bond:CX_halide_alkyl-Cl_dichloro_(1_1-) |
12 |
28 |
187 |
1662 |
| 0.0006480 |
6.7965890 |
2.1254497 |
20.7701255 |
0.0071819 |
bond:S(=O)O_sulfonicEster_aliphatic_(S-C) |
7 |
9 |
192 |
1681 |
| 0.0007996 |
5.3946177 |
1.9125579 |
14.2479120 |
0.0083956 |
bond:N=N_azo_aromatic |
8 |
13 |
191 |
1677 |
| 0.0010833 |
4.0072059 |
1.6675067 |
8.9785047 |
0.0110832 |
bond:S(=O)O_sulfonicAcid_cyclic_(ring) |
10 |
22 |
189 |
1668 |
| 0.0011444 |
5.0068352 |
1.7954990 |
12.9822859 |
0.0114156 |
bond:N=N_azo_generic |
8 |
14 |
191 |
1676 |
| 0.0014985 |
5.5558536 |
1.8038121 |
15.9073488 |
0.0142361 |
bond:S(=O)O_sulfuricAcid_generic |
7 |
11 |
192 |
1679 |
| 0.0019995 |
8.6681161 |
1.9756255 |
38.0134631 |
0.0184841 |
bond:quatN_alkyl_acyclic |
5 |
5 |
194 |
1685 |
| 0.0021638 |
5.0904598 |
1.6769590 |
14.2277197 |
0.0191855 |
bond:quatN_generic |
7 |
12 |
192 |
1678 |
| 0.0024617 |
3.2347852 |
1.4380324 |
6.7730879 |
0.0204628 |
chain:aromaticAlkene_Ph-C2_acyclic_generic |
11 |
30 |
188 |
1660 |
| 0.0028093 |
5.7973342 |
1.6788471 |
18.4604929 |
0.0228757 |
bond:S(=O)O_sulfonicEster_acyclic_(S-C(ring)) |
6 |
9 |
193 |
1681 |
| 0.0030329 |
3.1282333 |
1.3949072 |
6.5223950 |
0.0241085 |
bond:CX_halide_alkenyl-X_generic |
11 |
31 |
188 |
1659 |
| 0.0036419 |
0.3043281 |
0.0960131 |
0.7418166 |
0.0279449 |
bond:C(=O)O_carboxylicEster_acyclic |
5 |
132 |
194 |
1558 |
| 0.0052649 |
6.1855589 |
1.5326626 |
22.8882654 |
0.0389016 |
bond:C=N_imine_N(connect_noZ) |
5 |
7 |
194 |
1683 |
compile results across targets
sig.list <- Map(function(df, name) {
df$target <- name
df <- df[, c("target", "Odds_Ratio", "padj", "group", "Actives in group", "Inactives in group", "Actives not in group", "Inactives not in group")]
return(df)
}, sig.res, names(sig.res))
sig.tp.all <- bind_rows(sig.list)
setDT(sig.tp.all)
setnames(sig.tp.all, "group", "chemotype")
M.padj <- as.data.frame(dcast(sig.tp.all, chemotype ~ target, value.var = "padj"))
rownames(M.padj) <- M.padj$chemotype
M.padj <- M.padj[, -1]
M.or <- as.data.frame(dcast(sig.tp.all, chemotype ~ target, value.var = "Odds_Ratio"))
rownames(M.or) <- M.or$chemotype
M.or <- M.or[, -1]
identical(rownames(M.padj), rownames(M.or))
## [1] TRUE
cat("Total number of chemotypes found to be significantly enriched: ", length(sig.tp.all$chemotype))
## Total number of chemotypes found to be significantly enriched: 117
cat("Total number of unique chemotypes found to be significantly enriched: ", length(unique(rownames(M.padj))))
## Total number of unique chemotypes found to be significantly enriched: 77
# enriched for actives = 1; not enriched for actives = 0
M.active = M.or
M.active[M.active > 3] = 1
M.active[M.active < 1/3] = 0
M.active[is.na(M.active)] = 0
rs.active <- rowSums(M.active)
M.active <- M.active[rs.active > 0, ]
rs.active <- rowSums(M.active)
head(M.active)
cat("Total number of enriched chemotypes for actives:", nrow(M.active))
## Total number of enriched chemotypes for actives: 72
# enriched for inactives = 1; not enriched for inactives = 0
M.inactive = M.or
M.inactive[M.inactive < 1/3] = 1
M.inactive[M.inactive > 3] = 0
M.inactive[is.na(M.inactive)] = 0
rs.inactive <- rowSums(M.inactive)
M.inactive <- M.inactive[rs.inactive > 0, ]
rs.inactive <- rowSums(M.inactive)
M.inactive
cat("Total number of enriched chemotypes for inactives:", nrow(M.inactive))
## Total number of enriched chemotypes for inactives: 5
- 729 total chemotypes in ToxPrints
- A total of 117 chemotypes (77 unique chemotypes) were found to be
significant across the assays.
- 72 chemotypes were found to be enriched in the active space.
- 5 chemotypes were found to be enriched in the inactive space.
pan-active for DIO1/2/3/IYD
M.active[rs.active == 4, ]
pan-active for 3 targets
M.active[rs.active == 3, ]
pan-active for 2 targets
M.active[rs.active == 2, ]
active just for DIO1
subset(M.active, DIO1 == 1 & DIO2 == 0 & DIO3 == 0 & IYD == 0)
active just for DIO2
subset(M.active, DIO1 == 0 & DIO2 == 1 & DIO3 == 0 & IYD == 0)
active just for DIO3
subset(M.active, DIO1 == 0 & DIO2 == 0 & DIO3 == 1 & IYD == 0)
active just for IYD
subset(M.active, DIO1 == 0 & DIO2 == 0 & DIO3 == 0 & IYD == 1)
Pan-Activity
calculate selectivity
# to select for the most selective hits for each ToxPrints enrichment case
for (i in 1:length(h.deiod.aenm)) {
mc.deiod[aenm == h.deiod.aenm[i], assay := names(h.deiod.aenm)[i] ]
}
acc_wide <- dcast(mc.deiod, dsstox_substance_id + chnm ~ assay, value.var = "modl_acc")
setDT(acc_wide)
acc_wide$cytomed <- cytotox$cytotox_median_log[match(acc_wide$dsstox_substance_id, cytotox$dsstox_substance_id)]
acc_wide[is.na(cytomed), cytomed := 3]
colnames(acc_wide)[3:6] <- paste0(aenm.abbrevs, "_acc")
# probably more concise way to write this but works
acc_wide[, DIO1_selectivity := cytomed - pmin(DIO1_acc, 5)]
acc_wide[, DIO2_selectivity := cytomed - pmin(DIO2_acc, 5)]
acc_wide[, DIO3_selectivity := cytomed - pmin(DIO3_acc, 5)]
acc_wide[, IYD_selectivity := cytomed - pmin(IYD_acc, 5)]
acc_wide[, max_selectivity := pmax(DIO1_selectivity, DIO2_selectivity, DIO3_selectivity, IYD_selectivity, na.rm = T)]
Figure 5 of Truong et al.
sig.chemotypes <- rownames(M.active[rs.active == 4, ])
tp.sub <- as.data.frame(toxprints[, c("DTXSID", ..sig.chemotypes)])
rownames(tp.sub) <- tp.sub$DTXSID
tp.sub <- tp.sub[, -1, drop = FALSE]
tp.sub <- na.omit(tp.sub)
# get chems that have at least one of the enriched chemotypes
longchainc.chems <- rownames(tp.sub[rowSums(tp.sub) > 0, , drop = FALSE])
# plot the chems with available selectivity (had to be tested in mc)
# most of these are positive but not all
sel.data <- acc_wide[dsstox_substance_id %in% longchainc.chems,
.(dsstox_substance_id, chnm, DIO1_acc, DIO2_acc, DIO3_acc, IYD_acc, cytomed, max_selectivity)]
sel.m <- melt.data.table(sel.data,
measure.vars = c(paste0(aenm.abbrevs, "_acc"), "cytomed"),
variable.name = "assay",
value.name = "acc")
sel.m <- sel.m[!is.na(acc)]
sel.m <- sel.m[order(-max_selectivity, -chnm)]
# standardize themes
my_theme <- theme_bw() +
theme(axis.text = element_text(size = 10),
legend.text = element_text(size = 10))
# SELECTIVITY DOTPLOT
dotplot <- ggplot(data = sel.m,
mapping = aes(x = reorder(chnm,max_selectivity),
y = acc)) +
geom_point(aes(color = assay, shape = assay),
alpha = 0.8,
size = 2.5) +
scale_shape_manual(values = c("DIO1_acc" = 16, "DIO2_acc" = 16,
"DIO3_acc" = 16, "IYD_acc" = 16,
"cytomed" = 8)) +
annotate("rect", xmin = sel.m[max_selectivity < 0.3][1, chnm],
xmax = tail(sel.m[max_selectivity < 0.3], n = 1)[, chnm],
ymin = floor(min(sel.m$acc)), ymax = ceiling(max(sel.m$acc)),
alpha = .1, fill = "red") +
my_theme +
labs(x = 'Chemical',
y = bquote(Concentration ~ at ~ "Threshold ("*log[10]~ mu*"M)")) +
coord_flip()
# how many of these chems were tested within each assay?
totals.by.assay <- merged_dat[dsstox_substance_id %in% longchainc.chems,
.(total = length(unique(dsstox_substance_id))), by = assay]
testedChems.by.assay <- lapply(aenm.abbrevs, function(ae) {
merged_dat[assay == ae & dsstox_substance_id %in% longchainc.chems, dsstox_substance_id]
})
names(testedChems.by.assay) <- aenm.abbrevs
# VENN DIAGRAM OF SUBSTANCES WITH CHEMOTYPE THAT WERE TESTED
venn_obj <- ggvenn(testedChems.by.assay,
show_percentage = FALSE,
fill_color = c("#999999", "#E69F00", "#56B4E9", "#009E73"),
stroke_linetype = "blank",
text_size = 4,
set_name_size = 3.8) +
scale_y_continuous(expand = expansion(mult = .1)) # fix labels cropped at the top with this ggplot trick
# class x hitc distribution of these chems
actives <- merged_dat[dsstox_substance_id %in% longchainc.chems & hitc == 1,
.(count = length(unique(dsstox_substance_id))),
by = .(assay, class_type, chosen_class)]
actives[, hitcall := "active"]
inactives <- merged_dat[dsstox_substance_id %in% longchainc.chems & hitc == 0,
.(count = length(unique(dsstox_substance_id))),
by = .(assay, class_type, chosen_class)]
inactives[, hitcall := "inactive"]
class.hitc.dist <- setDT(bind_rows(actives, inactives))
# add stats pertaining to each assay
for (i in 1:length(h.deiod.aenm)) {
class.hitc.dist[assay == aenm.abbrevs[i], `:=` (
Nactives = hitc.dist[aenm == h.deiod.aenm[i] & hitc == 1, numChems], # total num of actives in that assay
Ninactives = hitc.dist[aenm == h.deiod.aenm[i] & hitc == 0, numChems], # total num of inactives in that assay
Nchemotypes = totals.by.assay[assay == aenm.abbrevs[i], total] # total num of chems described by the chemotypes of interest in each assay
)]}
class.hitc.dist[hitcall == "active", `:=` (pct = (count/Nactives)*100,
pct_of_Nchemotypes = (count/Nchemotypes)*100
)]
class.hitc.dist[hitcall == "inactive", `:=` (pct = (count/Ninactives)*100,
pct_of_Nchemotypes = (count/Nchemotypes)*100
)]
class.hitc.dist <- class.hitc.dist[order(-pct_of_Nchemotypes), .SD, keyby = .(assay, hitcall)]
# CLASS DISTRIBUTION OF CHEMS WITH CHEMOTYPE(S)
barchart <- ggplot(class.hitc.dist,
aes(x= reorder(chosen_class, pct_of_Nchemotypes),
y=pct_of_Nchemotypes, fill=chosen_class)) +
geom_bar(stat="identity") +
my_theme +
theme(legend.position = "none",
plot.title.position = "plot",
plot.title = element_text(hjust = 0.15, vjust = 0.6)) +
coord_flip() +
facet_grid(hitcall ~ assay, scales = "free_y") +
labs(x = "Class",
y = "% of Chemicals with Given Chemotype(s) found Active or Inactive for Target",
title = "Class Distribution of Chemicals with chain:alkaneLinear_C(8,10,12,14) chemotype")
class.hitc.dist[hitcall == "active", total_pct := sum(pct), by = assay]
pct.of.actives.per.assay <- unique(class.hitc.dist[!is.na(total_pct), .(total_pct, assay)])
pct.of.actives.per.assay[, in_group := T]
other.actives <- pct.of.actives.per.assay %>%
arrange(assay) %>%
mutate(total_pct = 100-total_pct,
in_group = FALSE)
active.pie <- rbind(pct.of.actives.per.assay, other.actives)
# compute the position of labels
active.pie <- active.pie %>%
arrange(assay, desc(in_group)) %>%
mutate(ypos = cumsum(total_pct)- 0.5*total_pct)
# % OF ACTIVES AS A PIECHART
piechart <- ggplot(active.pie,
aes(x="", y=total_pct, fill = in_group)) +
geom_bar(stat="identity", width = 1, color = "black") +
coord_polar("y", start=0) +
ylim(0, 100) +
scale_fill_discrete(name = "",
labels = c("Actives not represented by chemotypes", "Actives represented by chemotypes")) +
facet_wrap(~ assay, nrow = 1) +
geom_text(aes(x = 1.25, label = ifelse(in_group, paste0(round(total_pct), "%"), "")),
color = "black", size = 13/.pt,
position = position_stack(vjust = 0.5)) +
theme_void() +
theme(legend.position = "bottom",
legend.text = element_text(size = 12),
text = element_text(size = 14),
plot.margin = unit(c(1,0.5,0,0.5), "lines"))
aplusb <- plot_grid(piechart, NULL, venn_obj, rel_heights = c(1,1,1),
rel_widths = c(0.7, 0.05, 0.3),
nrow = 1,
labels = c("A", "B"),
label_x = 0, label_y = 0.8, label_size = 20)
cplusd <- plot_grid(barchart, dotplot, rel_heights = c(1.4, 1),
rel_widths = c(1, 0.5),
nrow = 2,
labels = c("C", "D"),
label_x = 0, label_y = 1, label_size = 20)
fig <- plot_grid(aplusb, cplusd,
rel_heights = c(0.2, 0.8), rel_widths = c(1,1), nrow = 2)
fig

ggsave(plot = fig,
units = "in",
dpi = 300,
width = 10, height = 19,
device = "tiff",
filename = "./figures/300dpi/longchainc_panactive.tiff")
ggsave(plot = fig,
units = "in",
dpi = 300,
width = 10, height = 19,
device = "png",
filename = "./figures/longchainc_panactive.png")
# save to RData for later processing
save(longchainc.chems,
M.hitc,
classified_dt,
file = "./data/invitrodb_v3_5_deiod_Enrichment.RData")
function to make plots for each ToxPrint grouping
make_plots <- function(chemotypes, piechart.actives = T) {
tp.sub <- as.data.frame(toxprints[, c("DTXSID", ..chemotypes)])
rownames(tp.sub) <- tp.sub$DTXSID
tp.sub <- tp.sub[, -1, drop = FALSE]
tp.sub <- na.omit(tp.sub)
# get chems that have at least one of the enriched chemotypes
chems <- rownames(tp.sub[rowSums(tp.sub) > 0, , drop = FALSE])
# plot the chems with available selectivity (had to be tested in mc)
# most of these are positive but not all
sel.data <- acc_wide[dsstox_substance_id %in% chems,
.(dsstox_substance_id, chnm, DIO1_acc, DIO2_acc, DIO3_acc, IYD_acc, cytomed, max_selectivity)]
sel.m <- melt.data.table(sel.data,
measure.vars = c(paste0(aenm.abbrevs, "_acc"), "cytomed"),
variable.name = "assay",
value.name = "acc")
sel.m <- sel.m[!is.na(acc)]
sel.m <- sel.m[order(-max_selectivity, -chnm)]
# standardize themes
my_theme <- theme_bw() +
theme(axis.text = element_text(size = 10),
legend.text = element_text(size = 10))
# SELECTIVITY DOTPLOT
dotplot <- ggplot(data = sel.m,
mapping = aes(x = reorder(chnm,max_selectivity),
y = acc)) +
geom_point(aes(color = assay, shape = assay),
alpha = 0.8,
size = 2.5) +
scale_shape_manual(values = c("DIO1_acc" = 16, "DIO2_acc" = 16,
"DIO3_acc" = 16, "IYD_acc" = 16,
"cytomed" = 8)) +
annotate("rect", xmin = sel.m[max_selectivity < 0.3][1, chnm],
xmax = tail(sel.m[max_selectivity < 0.3], n = 1)[, chnm],
ymin = floor(min(sel.m$acc)), ymax = ceiling(max(sel.m$acc)),
alpha = .1, fill = "red") +
my_theme +
labs(x = 'Chemical', y = 'Concentration at Threshold (log uM)') +
coord_flip()
# how many of these chems were tested within each assay?
totals.by.assay <- merged_dat[dsstox_substance_id %in% chems,
.(total = length(unique(dsstox_substance_id))), by = assay]
testedChems.by.assay <- lapply(aenm.abbrevs, function(ae) {
merged_dat[assay == ae & dsstox_substance_id %in% chems, dsstox_substance_id]
})
names(testedChems.by.assay) <- aenm.abbrevs
# VENN DIAGRAM OF SUBSTANCES WITH CHEMOTYPE THAT WERE TESTED
venn_obj <- ggvenn(testedChems.by.assay,
show_percentage = FALSE,
fill_color = c("#999999", "#E69F00", "#56B4E9", "#009E73"),
stroke_linetype = "blank",
text_size = 4,
set_name_size = 3.8) +
scale_y_continuous(expand = expansion(mult = .1))
# class x hitc distribution of these chems
actives <- merged_dat[dsstox_substance_id %in% chems & hitc == 1,
.(count = length(unique(dsstox_substance_id))),
by = .(assay, class_type, chosen_class)]
actives[, hitcall := "active"]
inactives <- merged_dat[dsstox_substance_id %in% chems & hitc == 0,
.(count = length(unique(dsstox_substance_id))),
by = .(assay, class_type, chosen_class)]
inactives[, hitcall := "inactive"]
class.hitc.dist <- setDT(bind_rows(actives, inactives))
# add stats pertaining to each assay
for (i in 1:length(h.deiod.aenm)) {
class.hitc.dist[assay == aenm.abbrevs[i], `:=` (
Nactives = hitc.dist[aenm == h.deiod.aenm[i] & hitc == 1, numChems], # total num of actives in that assay
Ninactives = hitc.dist[aenm == h.deiod.aenm[i] & hitc == 0, numChems], # total num of inactives in that assay
Nchemotypes = totals.by.assay[assay == aenm.abbrevs[i], total] # total num of chems described by the chemotypes of interest in each assay
)]}
class.hitc.dist[hitcall == "active", `:=` (pct = (count/Nactives)*100,
pct_of_Nchemotypes = (count/Nchemotypes)*100
)]
class.hitc.dist[hitcall == "inactive", `:=` (pct = (count/Ninactives)*100,
pct_of_Nchemotypes = (count/Nchemotypes)*100
)]
class.hitc.dist <- class.hitc.dist[order(-pct_of_Nchemotypes), .SD, keyby = .(assay, hitcall)]
# CLASS DISTRIBUTION OF CHEMS WITH CHEMOTYPE(S)
barchart <- ggplot(class.hitc.dist,
aes(x= reorder(chosen_class, pct_of_Nchemotypes),
y=pct_of_Nchemotypes, fill=chosen_class)) +
geom_bar(stat="identity") +
my_theme +
theme(legend.position = "none",
plot.title.position = "plot",
plot.title = element_text(hjust = 0.15, vjust = 0.6)) +
coord_flip() +
facet_grid(hitcall ~ assay, scales = "free_y") +
labs(x = "Class",
y = "% of Chemicals with Given Chemotype(s) found Active or Inactive for Target",
title = "Class Distribution of Chemicals with Chemotype(s)")
if (piechart.actives) {
class.hitc.dist[hitcall == "active", total_pct := sum(pct), by = assay]
}
else {
class.hitc.dist[hitcall == "inactive", total_pct := sum(pct), by = assay]
}
pie.per.assay <- unique(class.hitc.dist[!is.na(total_pct), .(total_pct, assay)])
pie.per.assay[, in_group := T]
other.chunk <- pie.per.assay %>%
arrange(assay) %>%
mutate(total_pct = 100-total_pct,
in_group = FALSE)
pie.data <- rbind(pie.per.assay, other.chunk)
# compute the position of labels
pie.data <- pie.data %>%
arrange(assay, desc(in_group)) %>%
mutate(ypos = cumsum(total_pct)- 0.5*total_pct)
# % OF ACTIVES or INACTIVES AS A PIECHART
if (piechart.actives) {
key.labels <- c("Actives not represented by chemotypes", "Actives represented by chemotypes")
} else {
key.labels <- c("Inactives not represented by chemotypes", "Inactives represented by chemotypes")
}
piechart <- ggplot(pie.data,
aes(x="", y=total_pct, fill = in_group)) +
geom_bar(stat="identity", width = 1, color = "black") +
coord_polar("y", start=0) +
ylim(0, 100) +
scale_fill_discrete(name = "",
labels = key.labels) +
facet_wrap(~ assay, nrow = 1) +
geom_text(aes(x = 1.25, label = ifelse(in_group, paste0(round(total_pct, digits = 1), "%"), "")),
color = "black", size = 13/.pt,
position = position_stack(vjust = 0.5)) +
theme_void() +
theme(legend.position = "bottom",
legend.text = element_text(size = 12),
text = element_text(size = 14),
plot.margin = unit(c(1,0.5,0,0.5), "lines"))
aplusb <- plot_grid(piechart, NULL, venn_obj, rel_heights = c(1,1,1),
rel_widths = c(0.7, 0.05, 0.3),
nrow = 1,
labels = c("A", "B"),
label_x = 0, label_y = 0.8, label_size = 20)
cplusd <- plot_grid(barchart, dotplot, rel_heights = c(1.4, 1),
rel_widths = c(1, 0.5),
nrow = 2,
labels = c("C", "D"),
label_x = 0, label_y = 1, label_size = 20)
fig <- plot_grid(aplusb, cplusd,
rel_heights = c(0.2, 0.8), rel_widths = c(1,1), nrow = 2)
return(fig)
}
bond:C(Z)C~Q_a-halocarbonyl (enriched for DIO1-3)
ahalo.res <- make_plots(c("bond:C(~Z)~C~Q_a-halocarbonyl"))
ahalo.res

chain:alkeneLinear_[mono-ene|diene]_* (enriched for DIO1-3)
alk.lin.group <- rownames(M.active[rs.active == 3, ])[3:6]
alk.lin.res <- make_plots(alk.lin.group)
alk.lin.res

bond:CX_halide_alkyl-F_perfluoro_octyl (enriched for
DIO1/2/IYD)
halide.res <- make_plots(c("bond:CX_halide_alkyl-F_perfluoro_octyl"))
halide.res

chain:aromaticAlkene_Ph-C2_acyclic_generic (enriched for
DIO2/3/IYD)
arom.alk.res <- make_plots(c("chain:aromaticAlkene_Ph-C2_acyclic_generic"))
arom.alk.res

chain:aromaticAlkane_Ph-C6 (enriched for DIO1/2/IYD)
arom.alk.c6 <- make_plots(c("chain:aromaticAlkane_Ph-C6"))
arom.alk.c6

chain:alkene[Branch|Linear]mono-ene* (enriched for
DIO2/3)
mono.ene.group <- rownames(M.active[rs.active == 2, ])[4:6]
mono.ene.res <- make_plots(mono.ene.group)
mono.ene.res

chain:aromaticAlkene_Ph-C2_(styrene)* (enriched for DIO2/3)
ring.ph.c2 <- rownames(M.active[rs.active == 2, ])[10:11]
ring.phc2.res <- make_plots(ring.ph.c2)
ring.phc2.res

bond:quatN_alkyl_acyclic (enriched for DIO1/IYD)
quatN.res <- make_plots(c("bond:quatN_alkyl_acyclic"))
quatN.res

bond:CC(=O)C_ketone_alkene_cyclic_3-en-1-one (enriched for
DIO1/3)
ketone.alk.res <- make_plots(c("bond:CC(=O)C_ketone_alkene_cyclic_3-en-1-one"))
ketone.alk.res

chain:aromaticAlkane_[Ar|Ph]-C(1)*-[Ar|Ph] (enriched for
DIO2/IYD)
arom.alk.xcx.group <- rownames(M.active[rs.active == 2, ])[7:8]
arom.alk.XCX.res <- make_plots(arom.alk.xcx.group)
arom.alk.XCX.res

chain:alkaneLinear_hexadecyl_C16 (enriched for DIO2/IYD)
longc16.res <- make_plots("chain:alkaneLinear_hexadecyl_C16")
longc16.res
